Information card for entry 1548988

Structure parameters

• Chemical name: 6-Methyl-1-(nitromethyl)-4-(propan-2-yl)naphthalene
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: O=N(=O)Cc1c2c(c(C(C)C)cc1)cc(C)cc2
• Title of publication: 6-Methyl-1-(nitromethyl)-4-(propan-2-yl)naphthalene
• Authors of publication: Dakir, Mohamed; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180274
• a: 29.001 ± 0.01 Å
• b: 4.8412 ± 0.0019 Å
• c: 20.474 ± 0.009 Å
• α: 90°
• β: 113.16 ± 0.02°
• γ: 90°
• Cell volume: 2642.9 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes