Information card for entry 7109998

Structure parameters

• Formula: C21 H22 Br N O5 S
• Calculated formula: C21 H22 Br N O5 S
• SMILES: Brc1ccc2O[C@@H]3C[C@@H](N(S(=O)(=O)c4ccc(cc4)C)[C@H]3CC(=O)OCC)c2c1.Brc1ccc2O[C@H]3C[C@H](N(S(=O)(=O)c4ccc(cc4)C)[C@@H]3CC(=O)OCC)c2c1
• Title of publication: One step synthesis of benzoxazepine derivatives via a PPh3 catalyzed aza-MBH domino reaction between salicyl N-tosylimines and allenoates
• Authors of publication: Hongxia Zhao; Xiangtai Meng; You Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10513
• a: 6.2128 ± 0.0012 Å
• b: 7.6144 ± 0.0015 Å
• c: 21.845 ± 0.004 Å
• α: 90.82 ± 0.03°
• β: 94.38 ± 0.03°
• γ: 103.62 ± 0.03°
• Cell volume: 1000.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No