Information card for entry 4105479

Structure parameters

• Formula: C25 H34 N2 O Si
• Calculated formula: C25 H34 N2 O Si
• SMILES: [Si](OC1=C(N=C(c2c(N1C)c(cc(c2)C)C)c1ccccc1)C)(C(C)(C)C)(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: 10.4607 ± 0.0005 Å
• b: 14.0476 ± 0.0005 Å
• c: 16.0488 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2358.33 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No