Information card for entry 7241685

Structure parameters

• Formula: C11 H15 N O
• Calculated formula: C11 H15 N O
• SMILES: c1ccc2c(c1)[C@@H](CC[C@H](C)N2)O.c1ccc2c(c1)N[C@@H](CC[C@@H]2O)C
• Title of publication: Stereocontrolled addition of Grignard reagents to oxa-bridged benzazepines: highly efficient synthesis of functionalized benzazepine scaffolds
• Authors of publication: Zhang, Yuewei; Bao, Qingqing; Zhang, Ning; Wang, Shuohang; Yu, Xue
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 68
• Pages of publication: 41802 - 41806
• a: 16.418 ± 0.002 Å
• b: 6.5616 ± 0.0009 Å
• c: 17.993 ± 0.002 Å
• α: 90°
• β: 94.892 ± 0.002°
• γ: 90°
• Cell volume: 1931.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No