Information card for entry 1555183

Structure parameters

• Formula: C48 H38 Cl2 N4 O4 S4
• Calculated formula: C48 H38 Cl2 N4 O4 S4
• SMILES: Clc1cc([C@@H](C[C@@H]2NS(=O)(=O)c3ccccc23)c2c3ccccc3n(c2SSc2n(c3c(c2[C@@H](c2cc(Cl)ccc2)C[C@@H]2NS(=O)(=O)c4c2cccc4)cccc3)C)C)ccc1
• Title of publication: Asymmetric Construction of Spiro[thiopyranoindole-benzoisothiazole] Scaffold via a Formal [3 + 3] Spiroannulation.
• Authors of publication: Chen, Xiang; Zhang, Jun-Qi; Yin, Shao-Jie; Li, Hai-Yan; Zhou, Wei-Qun; Wang, Xing-Wang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4188 - 4191
• a: 12.652 ± 0.002 Å
• b: 19.153 ± 0.004 Å
• c: 22.403 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5428.8 ± 1.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No