Information card for entry 4037298

Structure parameters

• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: O(C)c1ccc(C2=NN=C(C)Cc3c2ccc(OC)c3OC)cc1
• Title of publication: Synthesis of Substituted 2,3-Benzodiazepines.
• Authors of publication: Chan, Chieh-Kai; Tsai, Yu-Lin; Chan, Yi-Ling; Chang, Meng-Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9836 - 9847
• a: 8.1616 ± 0.0006 Å
• b: 8.6757 ± 0.0007 Å
• c: 22.6247 ± 0.0019 Å
• α: 90°
• β: 90.485 ± 0.003°
• γ: 90°
• Cell volume: 1601.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No