Information card for entry 7106597

Structure parameters

• Formula: C21 H16 Br N O2
• Calculated formula: C21 H16 Br N O2
• SMILES: Brc1c2Oc3c(N([C@H](c2ccc1)C)C(=O)c1ccccc1)cccc3
• Title of publication: Synthesis and enantioselective hydrogenation of seven-membered cyclic imines: substituted dibenzo[b,f][1,4]oxazepines
• Authors of publication: Kai Gao; Chang-Bin Yu; Wei Li; Yong-Gui Zhou; Xumu Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7845
• a: 8.0493 ± 0.0005 Å
• b: 8.0493 ± 0.0005 Å
• c: 54.9 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3557 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No