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2-Oxo-2H-chromen-4-yl 3,3-di­methyl­butano­ate 2-Oxo-2H-chromen-4-yl 3,3-di-methyl-butano-ate.
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004942
Valentin Bationo , Eric Ziki , Charles Bavouma Sombié , Rasmané Semdé , Abdoulaye Djandé , W. T. A. Harrison (Editor)

In the crystal of the title compound, the mol­ecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking inter­actions.

In the crystal of the title compound, C15H16O4, the mol­ecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking inter­actions.

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在标题化合物 C15H16O4 的晶体中,分子结构通过 C-H⋯O 氢键连接,形成 [100] 链,并通过微弱的 π-π 堆积相互作用而交联。
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引用次数: 0
Tetra­kis(2,4,6-tri­methyl­anilido)tin(IV) 四-顺式(2,4,6-三甲基苯胺基)锡(IV)。
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004796
Christian Lämmer , Kurt Merzweiler , M. Weil (Editor)

The mol­ecular structure of Sn(NHMes)4 is defined by a central tin(IV) atom that is coordinated by four NHMes groups in a distorted tetra­hedral arrangement.

Transamination of Sn(NMe2)4 with H2NMes (Mes is 2,4,6-tri­methyl­phenyl, C9H11) led to the formation of the title compound, [Sn(C9H12N)4] or Sn(NHMes)4, which crystallizes in the tetra­gonal space group P

21 c, with four formula units per unit cell. The mol­ecular structure consists of a central tin(IV) atom, which is surrounded by four NHMes groups. Sn(NHMes)4 possesses crystallographically imposed
symmetry. The SnN4 coordination polyhedron is best described as a compressed bis­phenoid.
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Sn(NMe2)4 与 H2NMes(Mes 为 2,4,6-三甲基苯基,C9H11)发生转化反应,生成了标题化合物 [Sn(C9H12N)4] 或 Sn(NHMes)4,该化合物在 P 21 c 四元空间群中结晶,每个单胞有四个式单元。其分子结构由一个中心锡(IV)原子和四个 NHMes 基团组成。Sn(NHMes)4 具有晶体学上的对称性。SnN4 配位多面体最适合描述为一个压缩的双正二面体。
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引用次数: 0
Methyl 2-hy­droxy-4-iodo­benzoate 2-羟基-4-碘苯甲酸甲酯
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624003948
Marten J. Kimble , Shea D. Myers , Jason B Benedict , W. T. A. Harrison (Editor)

The title compound forms a sheet structure of dimers exhibiting intra- and inter­molecular hydrogen bonds.

The structure of the title compound, C8H7IO3, at 90 K has monoclinic (P21/c) symmetry. The extended structure is layered and displays inter­molecular and intra­molecular hydrogen bonding arising from the same OH group.

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标题化合物 C8H7IO3 在 90 K 时的结构具有单斜(P21/c)对称性。扩展结构呈层状,显示出分子间和分子内氢键来自同一个羟基。
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引用次数: 0
Octa­kis(di­butyl­ammonium) deca­molybdate(VI) 十钼酸八(二丁基铵)(VI)。
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004632
Papa Aly Gueye , Lamine Yaffa , Dame Seye , Daouda Ndoye , Bocar Traoré , Mamadou Sidibé , Cheikh Abdoul Khadir Diop , Sergiu Shova , M. Weil (Editor)

(C8H20N)8[Mo10O34] comprises a centrosymmetric deca­molybdate polyanion linked through N—H⋯O hydrogen bonds to di­butyl­ammonium counter-cations.

In the title salt, (C8H20N)8[Mo10O34], the [Mo10O34]8− polyanion is located about an inversion centre and can be considered as a β-type octa­molybdate anion to which two additional MoO4 tetra­hedra are linked via common corners. The [Mo10O34]8− polyanions are packed in rows extending parallel to [001] and are connected to the di­butyl­ammonium counter-cations through N—H⋯O hydrogen-bonding inter­actions.

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在标题盐 (C8H20N)8[Mo10O34]中,[Mo10O34]8- 聚阴离子位于一个反转中心附近,可视为一个 β 型八钼酸盐阴离子,另外两个 MoO4 四面体通过共角与之相连。Mo10O34]8- 聚阴离子成行排列,平行于 [001] 延伸,并通过 N-H⋯O 氢键相互作用与二丁基铵反阳离子相连。
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引用次数: 0
Chlorido­(2-{(2-hy­droxy­eth­yl)[tris­(hy­droxy­meth­yl)meth­yl]amino}­ethano­lato-κ5 N,O,O′,O′′,O′′′)copper(II) 氯化(2-{(2-羟乙基)[三(羟甲基)甲基]氨基}乙醇拉托-κ5 N,O,O′,O′′,O′′)铜(II)
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004395
Monserrat Fortis-Valera , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Sylvain Bernès , M. Weil (Editor)

The crystal structure of the title complex features O—H⋯O hydrogen bonds, which form

(8),
(16),
(20) and
(22) ring motifs.

The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris­)Cl], was obtained starting from the previously reported [Cu(H5bis-tris­)Cl]Cl compound. The deprotonation of the amino­polyol ligand H5bis-tris {[bis­(2-hy­droxy­eth­yl)amino]­tris­(hy­droxy­meth­yl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O inter­molecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hy­droxy groups are also engaged in hydrogen bonds, forming R 2 2(8), R 4 4(16), R 4 4(20) and R 4 4(22) ring motifs, which stabilize the triperiodic supra­molecular network.

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标题复合物[Cu(C8H18NO5)Cl]或[Cu(H4bis-tris)Cl]是从之前报道的[Cu(H5bis-tris)Cl]Cl化合物开始获得的。氨基醇配体 H5 双-三{[双(2-羟乙基)氨基]三(羟甲基)甲烷,C8H19NO5}的去质子化促进了非常强的 O-H...O 分子间氢键的形成,其特征是 H...O 间距为 1.553 (19) Å,O-H...O 角度为 178 (4)°。其余的羟基也以氢键结合,形成 R 2 2(8)、R 4 4(16)、R 4 4(20)和 R 4 4(22)环状结构,从而稳定了三周期超分子网络。
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引用次数: 0
(S C,R S)-Bromido­(N-{4-methyl-1-[(4-methyl­phenyl)sul­fan­yl]­pentan-2-yl}-N′-(pyridin-2-yl)imidazol-2-yl­idene)palladium(II) bromide (SC,RS)-Bromido-(N-{4-methyl-1-[(4-methyl-phenyl)sul-fan-yl]-pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-yl-idene)palladium(II) bromide。
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003602
Xianggui Zeng , Yanze Xu , Shuling Guo , Yongmei Xiao , Jinwei Yuan , Liangru Yang , M. Zeller (Editor)

The mol­ecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an R S configuration induced by the chiral carbon of the precursor imidazolium salt.

The mol­ecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an R S configuration induced by the chiral carbon of the precursor imidazolium salt. There are intra­molecular C—H⋯Br—Pd hydrogen bonds in the structure. The two inter­stitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds.

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标题为 NCNHCS 的钳形 N-heterocyclic carbene 钯(II)络合物 [PdBr(C21H25N3S)]Br 的分子单元在钯(II)原子上呈现略微扭曲的方平面配位,五元螯合环接近平面。六元螯合环采用包络构象。螯合后,硫原子成为一个立体中心,其 RS 构型是由前体咪唑盐的手性碳引起的。结构中存在分子内 C-H⋯Br-Pd 氢键。作为该结构的反阴离子,两个间隙 Br 原子均位于晶体学的两倍轴上,并通过 C-H⋯Br 氢键与配合物阳离子相连。
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引用次数: 0
4-(1H-2,3-Dihydro­naphtho­[1,8-de][1,3,2]di­aza­borinin-2-yl)-1-ethylpyridin-1-ium iodide 4-(1H-2,3-Dihydro-naphtho-[1,8-de][1,3,2]di-aza-borinin-2-yl)-1-ethylpyridin-1-ium iodide.
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003626
Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)

The title compound is a di­aza­borinane featuring substitution at the 1, 2, and 3 positions of the nitro­gen–boron six-membered heterocycle. In the crystal, mol­ecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic mol­ecules and supports the alternating stack.

The title compound, C17H17BN3I, is a type of di­aza­borinane featuring substitution at the 1, 2, and 3 positions of the nitro­gen–boron six-membered heterocycle. The organic mol­ecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, mol­ecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic mol­ecules and supports the alternating stack.

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标题化合物 C17H17BN3I 是一种二氮杂硼烷,其特点是在硝基-根硼六元杂环的 1、2 和 3 位上进行了取代。有机分子结构为平面结构,吡啶环与融合环系统之间的二面角为 3.46 (4)°。在晶体中,mol-ecule 以头对尾的方式堆叠。碘离子与三个有机分子结构紧密接触,并支持交替堆叠。
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引用次数: 0
Bis[2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine]­silver(I) perchlorate methanol disolvate 双[2,3-双-(硫酚-2-基)吡啶并[3,4-b]吡嗪]-高氯酸银(I)甲醇二溶液。
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003444
Guy Crundwell , Rachel A. Christiana , Paul Ouellette , Andrew F. Giorgetti , M. Zeller (Editor)

The structure of bis­[2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine]­silver(I) perchlorate methanol disolvate is monoclinic. The Ag atom coordinates pyrido N atoms and is two-coordinate; however, the Ag atom has nearby O atoms that can be assumed to be weakly bonding – one from the perchlorate anion and one from the methanol solvate. One of the thienyl groups of a 2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.

The title compound, [Ag(C15H9N3S2)2]ClO4·2CH3OH, is monoclinic. The AgI atom is coordinated by pyrido N atoms and is two-coordinate; however, the AgI atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.

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标题化合物[Ag(C15H9N3S2)2]ClO4-2CH3OH 呈单斜型。AgI 原子由吡啶 N 原子配位,是二配位原子;不过,AgI 原子附近的 O 原子可以认为是弱键,一个来自高氯酸盐阴离子,一个来自甲醇溶剂分子。在 2,3-双(硫代-苯-2-基)吡啶并[3,4-b]吡嗪上的一个噻吩基团是无序翻转的,精制后的占位率分别为 68.4 (6) % 和 31.6 (6)%。
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引用次数: 0
13-Nitro­benzo[a][1,4]benzo­thia­zino[3,2-c]phenoxazine 13-Nitro-benzo[a][1,4]benzo-thia-zino[3,2-c]phenoxazine.
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624002992
Mamoun M. Bader , Cameron Fiester , Phuong-Truc T. Pham , Amy Bradely , Amjad Nazzal , X. Hao (Editor)

The title compound crystallizes in the non-centrosymmetric ortho­rhom­bic space group Fdd2, with 16 mol­ecules in the unit cell. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed.

In the title compound, C22H11N3O3S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm.

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在标题化合物 C22H11N3O3S 中,分子外围的苯基环之间的二面角为 8.05 (18)°。在晶体中可以观察到芳香族 π-π 堆积距离和短 C-H⋯O 接触。最大吸收波长为 688 纳米。
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引用次数: 0
Benzo[a][1,4]benzothia­zino[3,2-c]phenothia­zine 苯并[a][1,4]苯并噻嗪并[3,2-c]苯并噻嗪。
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003572
Mamoun M. Bader , Phuong-Truc T. Pham , Salma S. Abu Khodair , Maysoon I. Saleh , S.-L. Zheng (Editor)

The title compound crystallizes in space group P21/c with four mol­ecules in the asymmetric unit.

The title compound, C22H12N2S2, crystallizes in space group P21/c with four mol­ecules in the asymmetric unit. The heterocyclic mol­ecule is quasi-planar with a dihedral angle between the phenyl rings on the periphery of the mol­ecule of 1.73 (19)°. Short H⋯S (2.92 Å) and C—H⋯π [2.836 (3) Å] contacts are observed in the crystal with shorted π–π stacking distances of 3.438 (3) Å along the b axis. Surprisingly, and unlike a closely related material, this mol­ecule readily forms large crystals by sublimation and by slow evaporation from di­chloro­methane. The maximum absorbance in the UV-Vis spectrum is at 533 nm. Emission was measured upon excitation at 533 nm with a fluorescence λmax of 658 nm and cutoff of 900 nm.

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标题化合物 C22H12N2S2 在空间群 P21/c 中结晶,不对称单元中有四个分子单元。杂环分子单元为准平面,分子单元外围的苯基环之间的二面角为 1.73 (19)°。晶体中观察到短的 H⋯S (2.92 Å)和 C-H⋯π [2.836 (3) Å] 接触,沿 b 轴的短 π-π 堆积距离为 3.438 (3) Å。令人惊讶的是,与一种密切相关的材料不同,这种分子很容易通过升华和从二氯甲烷中缓慢蒸发形成大晶体。紫外可见光谱的最大吸光度为 533 纳米。在 533 纳米波长的激发下测量发射,荧光 λmax 为 658 纳米波长,截止波长为 900 纳米波长。
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引用次数: 0
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