Information card for entry 7158590

Structure parameters

• Formula: C30 H23 Cl N2 O3 S
• Calculated formula: C30 H23 Cl N2 O3 S
• SMILES: Clc1cccc([C@H]2[C@]3([C@@H]2C(=O)c2ccccc2)C(=N\S(=O)(=O)c2ccc(C)cc2)\Nc2c3cccc2)c1.Clc1cccc([C@@H]2[C@@]3([C@H]2C(=O)c2ccccc2)C(=N\S(=O)(=O)c2ccc(C)cc2)\Nc2c3cccc2)c1
• Title of publication: Sulphur ylide-mediated cyclopropanation and subsequent spirocyclopropane rearrangement reactions.
• Authors of publication: Dai, Qing-Song; Li, Jun-Long; Wang, Qi-Wei; Yang, Si-Lin; Tao, Ying-Mao; He, Mei-Hao; Li, Qing-Zhu; Han, Bo; Zhang, Xiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3486 - 3490
• a: 12.9731 ± 0.0006 Å
• b: 15.1155 ± 0.0006 Å
• c: 13.3582 ± 0.0006 Å
• α: 90°
• β: 94.384 ± 0.002°
• γ: 90°
• Cell volume: 2611.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No