Information card for entry 7242856

Structure parameters

• Formula: C21 H20 Br N O4 S
• Calculated formula: C21 H20 Br N O4 S
• SMILES: Br[C@H]1C(=O)N2[C@@H]1S(=O)C(C)([C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)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: 6.4439 ± 0.0003 Å
• b: 7.6636 ± 0.0004 Å
• c: 20.6198 ± 0.001 Å
• α: 90°
• β: 95.354 ± 0.004°
• γ: 90°
• Cell volume: 1013.83 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No