Information card for entry 7112256

Structure parameters

• Formula: C20 H21 Br O2
• Calculated formula: C20 H21 Br O2
• SMILES: BrC(=C)[C@@](CCCc1ccccc1)(C=O)c1ccc(OC)cc1
• Title of publication: Asymmetric semipinacol rearrangement of 2,3-allenols with N-bromo-1,8-naphthalimide
• Authors of publication: Binjie Guo; Chunling Fu; Shengming Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4445
• a: 10.7903 ± 0.0011 Å
• b: 8.3733 ± 0.0005 Å
• c: 10.857 ± 0.0009 Å
• α: 90°
• β: 110.884 ± 0.01°
• γ: 90°
• Cell volume: 916.49 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No