Information card for entry 7242855

Structure parameters

• Formula: C21 H20 Br N O5 S
• Calculated formula: C21 H20 Br N O5 S
• SMILES: Br[C@@H]1[C@H]2S(=O)(=O)C([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C
• 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: 7.8376 ± 0.0016 Å
• b: 10.864 ± 0.002 Å
• c: 24.59 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2093.8 ± 0.7 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: 0.0603
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No