Information card for entry 7158591

Structure parameters

• Formula: C30 H22 N2 O3 S
• Calculated formula: C30 H22 N2 O3 S
• SMILES: S(=O)(=O)(N1C(c2c(nc3c(c2C1=O)cccc3)c1ccccc1)c1ccccc1)c1ccc(C)cc1
• 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: 21.023 ± 0.003 Å
• b: 12.4076 ± 0.0016 Å
• c: 18.781 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4898.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No