Information card for entry 7153171

Structure parameters

• Chemical name: (trans, Z)-Diethyl 4-benzoyl-2-((4-bromophenyl)imino)-5- (4-chlorophenyl)dihydrothiophene-3,3 (2H)-dicarboxylate
• Formula: C29 H25 Br Cl N O5 S
• Calculated formula: C29 H25 Br Cl N O5 S
• SMILES: Brc1ccc(/N=C2\S[C@@H]([C@H](C2(C(=O)OCC)C(=O)OCC)C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.Brc1ccc(/N=C2\S[C@H]([C@@H](C2(C(=O)OCC)C(=O)OCC)C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
• Title of publication: AlCl3-promoted [3 + 2] annulation of cis-2,3-disubstituted cyclopropane 1,1-diesters with isothiocyanates: stereoselective synthesis of densely substituted 2-iminodihydrothiophenes.
• Authors of publication: Sun, Yongxian; Yang, Gaosheng; Chai, Zhuo; Mu, Xiaolong; Chai, Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 7859 - 7868
• a: 9.7403 ± 0.0009 Å
• b: 12.5649 ± 0.0012 Å
• c: 13.0243 ± 0.0012 Å
• α: 90.176 ± 0.001°
• β: 108.72 ± 0.001°
• γ: 109.614 ± 0.001°
• Cell volume: 1411.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No