Information card for entry 7154695

Structure parameters

• Formula: C40 H31 Cl N2 O4 S
• Calculated formula: C40 H31 Cl N2 O4 S
• SMILES: c12ccccc1S[C@H]1[C@]3(C(=O)N(Cc4ccccc4)c4c3cc(cc4)Cl)[C@H]([C@H](C(=O)c3ccc(cc3)OC)N21)C(=O)c1ccc(C)cc1.c12ccccc1S[C@@H]1[C@@]3(C(=O)N(Cc4ccccc4)c4c3cc(cc4)Cl)[C@@H]([C@@H](C(=O)c3ccc(cc3)OC)N21)C(=O)c1ccc(C)cc1
• Title of publication: Diastereoselective synthesis of spiro[benzo[d]pyrrolo[2,1-b]thiazole-3,3'-indolines] via cycloaddition reaction of N-phenacylbenzothiazolium bromides and 3-methyleneoxindoles.
• Authors of publication: Shen, Guo-Liang; Sun, Jing; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 10929 - 10938
• a: 10.008 ± 0.0012 Å
• b: 13.0276 ± 0.0014 Å
• c: 14.4607 ± 0.0016 Å
• α: 69.088 ± 0.003°
• β: 75.86 ± 0.003°
• γ: 75.069 ± 0.003°
• Cell volume: 1677.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No