Information card for entry 1557305

Structure parameters

• Chemical name: (3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate
• Formula: C21 H20 Br N O4 S
• Calculated formula: C21 H20 Br N O4 S
• SMILES: Br[C@@H]1[C@H]2S(=O)C([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C
• Title of publication: (3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate
• Authors of publication: Soundararajan, Krishnan; Sethuraman, Velusamy; Thanigaimani, Kaliyaperumal
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200143
• a: 11.076 ± 0.002 Å
• b: 11.076 ± 0.002 Å
• c: 16.478 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2021.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes