Information card for entry 4032045

Structure parameters

• Formula: C24 H16 Br N O3
• Calculated formula: C24 H16 Br N O3
• SMILES: Brc1ccc(N2C(=O)[C@H](CC2=O)C2c3c(C(=O)c4c2cccc4)cccc3)cc1
• Title of publication: A chiral analog of the bicyclic guanidine TBD: synthesis, structure and Brønsted base catalysis.
• Authors of publication: Goldberg, Mariano; Sartakov, Denis; Bats, Jan W.; Bolte, Michael; Göbel, Michael W
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1870 - 1876
• a: 5.7034 ± 0.0005 Å
• b: 11.3752 ± 0.0011 Å
• c: 29.276 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1899.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1305
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No