Information card for entry 7154693

Structure parameters

• Formula: C39 H28 Cl2 N2 O3 S
• Calculated formula: C39 H28 Cl2 N2 O3 S
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(C)cc1)[C@@H](C(=O)c1ccc(cc1)Cl)N1[C@@H]2Sc2ccccc12.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(C)cc1)[C@H](C(=O)c1ccc(cc1)Cl)N1[C@H]2Sc2ccccc12
• 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: 9.769 ± 0.0011 Å
• b: 13.1644 ± 0.0013 Å
• c: 14.4577 ± 0.0014 Å
• α: 68.08 ± 0.003°
• β: 77.97 ± 0.003°
• γ: 75.448 ± 0.003°
• Cell volume: 1655.9 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No