Information card for entry 1555181

Structure parameters

• Formula: C24 H19 N2 O2 S2
• Calculated formula: C24 H19 N2 O2 S2
• SMILES: S1[C@]2(NS(=O)(=O)c3c2cccc3)C[C@@H](c2ccccc2)c2c1n(c1ccccc21)C.S1[C@@]2(NS(=O)(=O)c3c2cccc3)C[C@H](c2ccccc2)c2c1n(c1ccccc21)C
• 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: 8.3103 ± 0.0004 Å
• b: 22.0934 ± 0.001 Å
• c: 11.8386 ± 0.0006 Å
• α: 90°
• β: 104.267 ± 0.005°
• γ: 90°
• Cell volume: 2106.56 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1064
• 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