Information card for entry 4105478

Structure parameters

• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: O=C1N(c2c(C(=N[C@H]1C)c1ccccc1)cc(cc2C)C)C
• Title of publication: Complete Mapping of the Stereochemical Course of Retentive Deprotonation/Alkylation of 1H-Benzo[e][1,4]diazepin-2(3H)-ones
• Authors of publication: Danny C. Hsu; Polo C.-H. Lam; Carla Slebodnick; Paul R. Carlier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18168 - 18176
• a: 11.0406 ± 0.0004 Å
• b: 10.7876 ± 0.0004 Å
• c: 13.5147 ± 0.0005 Å
• α: 90°
• β: 102.36 ± 0.004°
• γ: 90°
• Cell volume: 1572.31 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No