Information card for entry 7157069

Structure parameters

• Formula: C10 H12 Br N
• Calculated formula: C10 H12 Br N
• Title of publication: P-Chiral, N-phosphoryl sulfonamide Brønsted acids with an intramolecular hydrogen bond interaction that modulates organocatalysis.
• Authors of publication: Yuan, Minglei; Mbaezue, Ifenna I.; Zhou, Zhi; Topic, Filip; Tsantrizos, Youla S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 8690 - 8694
• a: 16.0321 ± 0.0005 Å
• b: 6.1532 ± 0.0002 Å
• c: 9.7828 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 965.06 ± 0.05 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No