Information card for entry 4103440

Structure parameters

• Formula: C28 H31 N3 O3 S
• Calculated formula: C28 H31 N3 O3 S
• Title of publication: Asymmetric Bromolactonization Using Amino-thiocarbamate Catalyst
• Authors of publication: Ling Zhou; Chong Kiat Tan; Xiaojian Jiang; Feng Chen; Ying-Yeung Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15474 - 15476
• a: 8.8346 ± 0.0008 Å
• b: 16.5865 ± 0.0015 Å
• c: 8.8592 ± 0.0008 Å
• α: 90°
• β: 98.22 ± 0.002°
• γ: 90°
• Cell volume: 1284.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No