Information card for entry 2241020

Structure parameters

• Chemical name: 1-Isopropyl-4,7-dimethyl-3-nitronaphthalene
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: c1(cc(c(c2ccc(cc12)C)C)N(=O)=O)C(C)C
• Title of publication: Crystal structure of 1-isopropyl-4,7-dimethyl-3-nitronaphthalene
• Authors of publication: Benharref, Ahmed; Elkarroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o659 - o660
• a: 9.7637 ± 0.0007 Å
• b: 12.6508 ± 0.0009 Å
• c: 11.6162 ± 0.0008 Å
• α: 90°
• β: 113.897 ± 0.002°
• γ: 90°
• Cell volume: 1311.82 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes