Information card for entry 7131690

Structure parameters

• Formula: C19 H20 Cl N O
• Calculated formula: C19 H20 Cl N O
• SMILES: c1(ccc(cc1)[C@H]1[C@@H]2C[C@H]([C@@H](N(C)c3ccccc23)O1)C)Cl.c1(ccc(cc1)[C@@H]1[C@H]2C[C@@H]([C@H](N(C)c3ccccc23)O1)C)Cl
• Title of publication: Highly regioselective and stereoselective cascade reductive cyclization of δ-ketoamide: practical access to oxa-bridged benzazepines.
• Authors of publication: Ye, Hao; Zhu, Xi-Wei; Pan, Yi-Yun; Sun, Jie; Sun, Fei; Wu, Xin-Xing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 49
• Pages of publication: 7587 - 7590
• a: 7.564 ± 0.009 Å
• b: 10.371 ± 0.012 Å
• c: 11.366 ± 0.014 Å
• α: 109.224 ± 0.014°
• β: 91.783 ± 0.015°
• γ: 96.951 ± 0.014°
• Cell volume: 833.3 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2439
• Residual factor for significantly intense reflections: 0.1879
• Weighted residual factors for significantly intense reflections: 0.2712
• Weighted residual factors for all reflections included in the refinement: 0.2955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No