Information card for entry 7242854

Structure parameters

• Formula: C21 H20 Br N O3 S
• Calculated formula: C21 H20 Br N O3 S
• SMILES: Br[C@@H]1[C@@H]2N([C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S2)C1=O
• Title of publication: A systematic investigation on the impact of the level of oxidation at sulfur and the configuration of R/S-sulfoxide on the solid structure
• Authors of publication: Zhou, Yanan; Ma, Hongzhi; Yang, Zhongxing; Wu, Chengjun; Sun, Tiemin
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 4181 - 4193
• a: 5.9222 ± 0.0017 Å
• b: 13.176 ± 0.004 Å
• c: 26.122 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0737
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No