Information card for entry 1553430

Structure parameters

• Formula: C17 H16 Cl N O2
• Calculated formula: C17 H16 Cl N O2
• SMILES: ClCCCN1c2c([C@@H](O)c3c(C1=O)cccc3)cccc2
• Title of publication: Asymmetric transfer hydrogenation of seven membered tricyclic ketones: N-substituted dibenzo[b,e]azepine-6,11-dione driven by nonclassical CH/O interactions
• Authors of publication: Vyas, Vijyesh K.; Bhanage, Bhalchandra M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 614
• a: 8.1449 ± 0.0002 Å
• b: 10.8999 ± 0.0004 Å
• c: 16.4545 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.81 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No