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2-Amino-5-oxo-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-4H-chromene-3-carbo-nitrile.
IUCrData
Pub Date : 2024-11-08 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010496
Carren Nyapola, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi

The crystal structure of the title compound, C14H12N2O2S, reveals two symmetrically independent mol-ecules within the asymmetric unit. Each mol-ecule contains a chromenone core attached to a 2-thio-phene ring, cyano, and amino groups. The 2-thio-phene ring of one of the two mol-ecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thio-phene ring is nearly orthogonal to the fused 4H-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Inter-molecular hydrogen bonding, involving N-H⋯N and N-H⋯O inter-actions, creates two distinct motifs leading to the formation of a two-dimensional supra-molecular network along the crystallographic ac plane.

{"title":"2-Amino-5-oxo-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-4<i>H</i>-chromene-3-carbo-nitrile.","authors":"Carren Nyapola, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi","doi":"10.1107/S2414314624010496","DOIUrl":"10.1107/S2414314624010496","url":null,"abstract":"<p><p>The crystal structure of the title compound, C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>S, reveals two symmetrically independent mol-ecules within the asymmetric unit. Each mol-ecule contains a chromenone core attached to a 2-thio-phene ring, cyano, and amino groups. The 2-thio-phene ring of one of the two mol-ecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thio-phene ring is nearly orthogonal to the fused 4<i>H</i>-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Inter-molecular hydrogen bonding, involving N-H⋯N and N-H⋯O inter-actions, creates two distinct motifs leading to the formation of a two-dimensional supra-molecular network along the crystallographic <i>ac</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241049"},"PeriodicalIF":0.0,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618874/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural insights into 1,4-bis-(neopent-yloxy)pillar[5]arene and the pyridine host-guest system.
IUCrData
Pub Date : 2024-11-08 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010733
Mickey Vinodh, Fatemeh H Alipour, Talal F Al-Azemi

The crystal structure of 1,4-bis-(neopent-yloxy)pillar[5]arene, C95H140N2O10 (TbuP), featuring two encapsulated pyridine mol-ecules, reveals significant host-guest inter-actions. Inter-estingly, the pyridine guests are positioned near the neopent-yloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine mol-ecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host-guest system (TbuP·2Py), as well as its packing pattern within the crystal network, is presented and discussed.

{"title":"Structural insights into 1,4-bis-(neopent-yloxy)pillar[5]arene and the pyridine host-guest system.","authors":"Mickey Vinodh, Fatemeh H Alipour, Talal F Al-Azemi","doi":"10.1107/S2414314624010733","DOIUrl":"10.1107/S2414314624010733","url":null,"abstract":"<p><p>The crystal structure of 1,4-bis-(neopent-yloxy)pillar[5]arene, C<sub>95</sub>H<sub>140</sub>N<sub>2</sub>O<sub>10</sub> (<b>TbuP)</b>, featuring two encapsulated pyridine mol-ecules, reveals significant host-guest inter-actions. Inter-estingly, the pyridine guests are positioned near the neopent-yloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine mol-ecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host-guest system (<b>TbuP·2Py)</b>, as well as its packing pattern within the crystal network, is presented and discussed.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241073"},"PeriodicalIF":0.0,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618873/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3aH,4H,5H,8H,9H,9aH-Cyclo-octa-[d][1,3]dioxole-2-thione.
IUCrData
Pub Date : 2024-11-08 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010198
Dieter Schollmeyer, Claudia Kammler, Heiner Detert

The thio-nocarbonate of trans-cyclo-octenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enanti-omers. As a result of trans-annulation, both rings adopt a twist conformation.

{"title":"3a<i>H</i>,4<i>H</i>,5<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-Cyclo-octa-[<i>d</i>][1,3]dioxole-2-thione.","authors":"Dieter Schollmeyer, Claudia Kammler, Heiner Detert","doi":"10.1107/S2414314624010198","DOIUrl":"10.1107/S2414314624010198","url":null,"abstract":"<p><p>The thio-nocarbonate of <i>trans</i>-cyclo-octenediol, C<sub>9</sub>H<sub>12</sub>O<sub>2</sub>S, crystallizes with a 9/1 disorder in the position of the <i>R,R</i> and <i>S,S</i>-enanti-omers. As a result of <i>trans</i>-annulation, both rings adopt a twist conformation.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241019"},"PeriodicalIF":0.0,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618877/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tris(4-chloro-phen-yl) phosphate.
IUCrData
Pub Date : 2024-11-08 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010617
Joshua Birch, Eric Cyriel Hosten, Richard Betz

The title compound, C18H12Cl3O4P, is the symmetric phosphate derived from para-chloro-phenol and phospho-ric acid. Two of the three aromatic moieties adopt syn-orientation towards the P=O bond while the last chloro-phenol ring is pointing away from this bond. In the extended structure, C-H⋯O bonds connect the individual mol-ecules into sheets lying perpendicular to the crystallographic b axis.

标题化合物 C18H12Cl3O4P 是对氯苯酚和磷酸的对称磷酸酯。三个芳香分子中有两个朝向 P=O 键，而最后一个氯酚环则远离该键。在扩展结构中，C-H⋯O 键将各个分子单元连接成垂直于晶体学 b 轴的薄片。
{"title":"Tris(4-chloro-phen-yl) phosphate.","authors":"Joshua Birch, Eric Cyriel Hosten, Richard Betz","doi":"10.1107/S2414314624010617","DOIUrl":"10.1107/S2414314624010617","url":null,"abstract":"<p><p>The title compound, C<sub>18</sub>H<sub>12</sub>Cl<sub>3</sub>O<sub>4</sub>P, is the symmetric phosphate derived from <i>para</i>-chloro-phenol and phospho-ric acid. Two of the three aromatic moieties adopt <i>syn</i>-orientation towards the P=O bond while the last chloro-phenol ring is pointing away from this bond. In the extended structure, C-H⋯O bonds connect the individual mol-ecules into sheets lying perpendicular to the crystallographic <i>b</i> axis.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241061"},"PeriodicalIF":0.0,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618868/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
C-type Yb2Te3O9 C 型 Yb2Te3O9。
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S2414314624008885
Patrick Höss , Sheng-Chun Chou , Philip L. Russ , Ralf J. C. Locke , Thomas Schleid
Yb2Te3O9 is isotypic with Tm2Te3O9 and Lu2Te3O9 and crystallizes in the C-type modification of Ln2Te3O9 compounds.
The title compound, diytterbium enneaoxidotritellurate(IV), was obtained in its C-type crystal structure from the binary oxides at 1073 K using a CsCl flux. It crystallizes isotypically with C-type Tm2Te3O9 and Lu2Te3O9, closing this gap of knowledge.
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在 1073 K 的温度下，利用 CsCl 助熔剂从二元氧化物中获得了 C 型晶体结构的标题化合物--烯氧化三碲酸二镱(IV)。它与 C 型 Tm2Te3O9 和 Lu2Te3O9 的晶体同型，从而填补了这一知识空白。
{"title":"C-type Yb2Te3O9","authors":"Patrick Höss ,&nbsp;Sheng-Chun Chou ,&nbsp;Philip L. Russ ,&nbsp;Ralf J. C. Locke ,&nbsp;Thomas Schleid","doi":"10.1107/S2414314624008885","DOIUrl":"10.1107/S2414314624008885","url":null,"abstract":"<div><div>Yb<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> is isotypic with Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and crystallizes in the <em>C</em>-type modification of <em>Ln</em><sub>2</sub>Te<sub>3</sub>O<sub>9</sub> compounds.</div></div><div><div>The title compound, diytterbium enneaoxidotritellurate(IV), was obtained in its <em>C</em>-type crystal structure from the binary oxides at 1073 K using a CsCl flux. It crystallizes isotypically with <em>C</em>-type Tm<sub>2</sub>Te<sub>3</sub>O<sub>9</sub> and Lu<sub>2</sub>Te<sub>3</sub>O<sub>9</sub>, closing this gap of knowledge.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (180KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451026/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Di-μ-adipato-κ4O1,O1′:O6,O6′-bis­[(2,2′-di­pyridyl­amine-κ2N,N′)zinc(II)] trihydrate 二-μ-己二胺-κ4 O 1,O 1':O 6,O 6'-双-[(2,2'-二-吡啶基-胺-κ2 N,N')锌(II)]三水合物。
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S2414314624009064
Fatima Setifi , Zouaoui Setifi , Thang Pham Chien , Mohammad Hadi Al-Douh , Abderezak Addala
The title dinuclear and centrosymmetric complex mol­ecule exhibits a highly distorted octa­hedral O4N2 coordination set about the central zinc(II) atom.
The title compound, [Zn2(C6H8O4)2(C10H9N3)2]·3H2O or {Zn2[(C5H4N)2NH]2[μ-(CH2)4(COO)2]2}·3H2O, was separ­ated from the solvothermal reaction of zinc(II) sulfate hepta­hydrate, 2,2′-di­pyridyl­amine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the ZnII atom adopting a highly distorted octa­hedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitro­gen atoms. In the crystal, the title compound aggregates into a tri-periodic supra­molecular structure through inter­molecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O.
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标题化合物[Zn2(C6H8O4)2(C10H9N3)2]-3H2O或{Zn2[(C5H4N)2NH]2[μ-(CH2)4(COO)2]2}-3H2O是从七水合硫酸锌(II)、2,2'-二吡啶基胺和己二酸钠的溶热反应中分离出来的。该双核金属复合物具有中心对称结构，其中 ZnII 原子采用高度扭曲的八面体配位圈，该配位圈由桥接己二酸配体的四个氧原子和两个吡啶硝基原子组成。在晶体中，标题化合物通过分子间 O-H⋯O 和 N-H⋯O 形式的氢键网络聚集成一个三周期超分子结构。
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引用次数: 0
Redetermined structure of methyl 3-{4,4-di­fluoro-2-[2-(methoxy­car­bon­yl)­ethyl]-1,3,5,7-tetra­methyl-4-bora-3a,4a-di­aza-s-in­da­cen-6-yl}pro­pion­ate Redetermined structure of methyl 3-{4,4-di-fluoro-2-[2-(methoxy-car-bon-yl)-ethyl]-1,3,5,7-tetra-methyl-4-bora-3a,4a-di-aza-s-in-da-cen-6-yl}pro-pion-ate.
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S2414314624008848
Dieter Schollmeyer , Matthias Jochen , Heiner Detert
In the title compound, a highly fluorescent boron–dipyrromethene dye, the methyl­propionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O inter­actions link the mol­ecules.
In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methyl­propionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O inter­actions link the mol­ecules. Some optical properties are presented.
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标题化合物 C21H27BF2N2O4 是一种高荧光硼-二吡咯烷酮染料，其中的丙酸甲酯分子具有不同的构象。在晶体中，微弱的 C-H⋯F 和 C-H⋯O 相互作用将分子结构连接起来。本文还介绍了一些光学特性。
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引用次数: 0
(E)-1-(3,4-Di­meth­oxy­phen­yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one (E)-1-(3,4-Di-meth-oxy-phen-yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one.
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S2414314624008666
Jiha Sung
The crystal structure of a pyrazole chalcone is reported.
In the title compound, C26H22N2O3, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate R22(20) inversion dimers.
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在标题化合物 C26H22N2O3 中，查尔酮单元的苯环和吡唑环之间的二面角为 88.3 (1)°。吡唑环上有两个相连的苯基环，它们与吡唑环形成的二面角分别为 22.6 (2) 和 40.0 (1)°。在晶体中，成对的 C-H⋯O 氢键产生 R 2 2（20）反转二聚体。
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引用次数: 0
(1R,2S,4aR,6S,8R,8aS)-1-(3-Hy­droxy­propano­yl)-1,3,6,8-tetra­methyl-1,2,4a,5,6,7,8,8a-octa­hydronaphthalene-2-carb­oxy­lic acid (1R,2S,4aR,6S,8R,8aS)-1-(3-Hy-droxy-propano-yl)-1,3,6,8-tetra-methyl-1,2,4a,5,6,7,8,8a-octa-hydronaphthalene-2-carb-oxy-lic acid.
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S241431462400885X
Christo J. Botha , Gerda Fouche , Frederick P. Malan
The single-crystal structure elucidation of diplodiatoxin, a toxic metabolite of Diplodia maydis, is described.
The mol­ecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one mol­ecule in the asymmetric unit.
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本文描述了 C18H28O4（(+)-二氯靛红毒素）的分子结构，并通过单晶 X 射线衍射证实了二氯靛红毒素结构的绝对构型。双氯靛红在手性 P43212 空间群中结晶，不对称单元中有一个分子。
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Ti4Fe2C0.82O0.18 Ti4Fe2C0.8O0.18。
IUCrData
Pub Date : 2024-09-01 DOI: 10.1107/S2414314624008903
Huizi Liu , Changzeng Fan , Bin Wen , Lifeng Zhang
Ti4Fe2C0.82O0.18 is the first example where C and O atoms co-occupy the same site in filled Ti2Fe structures.
The phase with composition Ti4Fe2C0.82O0.18, tetra­titanium diiron carbide oxide, was unexpectedly synthesized by high-pressure sinter­ing (HPS) of a stoichiometric mixture with nominal composition Ti2Fe. The Ti4Fe2C0.82O0.18 phase crystallizes in the Fd
m space group and can be considered as the Ti2Fe structure filled with C and O atoms co-occupying the same octa­hedral void [occupancy ratio 0.82 (7):0.18 (7)]. The Ti4Fe2C0.82O0.18 phase is isotypic with Ti4Ni2C and Ti4Fe2O0.407, and is the first example where C and O atoms co-occupy the same site in filled Ti2Fe structures.
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通过高压烧结（HPS）标称成分为 Ti2Fe 的化学计量混合物，意外合成了成分为 Ti4Fe2C0.82O0.18 的四钛二铁碳化物相。Ti4Fe2C0.82O0.18 相在 Fd m 空间群中结晶，可视为填充了 C 原子和 O 原子的 Ti2Fe 结构，它们共同占据同一个八面体空隙[占据比为 0.82 (7):0.18 (7)]。Ti4Fe2C0.82O0.18 相与 Ti4Ni2C 和 Ti4Fe2O0.407 同型，是填充 Ti2Fe 结构中 C 原子和 O 原子共占同一位点的第一个实例。
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引用次数: 0
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