Information card for entry 7154698

Structure parameters

• Formula: C35 H26 Cl2 N2 O3 S
• Calculated formula: C35 H26 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]2SC=C1.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(C)cc1)[C@H](C(=O)c1ccc(cc1)Cl)N1[C@H]2SC=C1
• 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: 10.1987 ± 0.0013 Å
• b: 12.6875 ± 0.0015 Å
• c: 13.8047 ± 0.0018 Å
• α: 102.851 ± 0.004°
• β: 96.021 ± 0.004°
• γ: 101.52 ± 0.004°
• Cell volume: 1685.5 ± 0.4 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: 0.1356
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No