Information card for entry 4022819

Structure parameters

• Common name: 3,4-dimethoxy-1-nitrobenzo[c]phenanthrene (7aNO2)
• Chemical name: 3,4-dimethoxy-1-nitrobenzo[c]phenanthrene
• Formula: C20 H15 N O4
• Calculated formula: C20 H15 N O4
• SMILES: N(=O)(=O)c1c2c(c(OC)c(OC)c1)ccc1ccc3ccccc3c21
• Title of publication: Structure/Reactivity Relationships in the Benzo[c]phenanthrene Skeleton: Stable Ion and Electrophilic Substitution (Nitration, Bromination) Study of Substituted Analogues, Novel Carbocations and Substituted Derivatives
• Authors of publication: Cédric Brulé; Kenneth K. Laali; Takao Okazaki; Mahesh K. Lakshman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3232 - 3241
• a: 10.244 ± 0.003 Å
• b: 4.5021 ± 0.0014 Å
• c: 33.041 ± 0.009 Å
• α: 90°
• β: 97.034 ± 0.008°
• γ: 90°
• Cell volume: 1512.3 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No