Information card for entry 1545556

Structure parameters

• Chemical name: 1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone
• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: O=C(c1c2c(N(=O)=O)c(cc(c2ccc1C)C)C(C)C)C
• Title of publication: 1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone
• Authors of publication: Ait Elhad, Mustapha; Benharref, Ahmed; Taourirte, Moha; Daran, Jean-Claude; Oukhrib, Abdelouahd; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170368
• a: 10.857 ± 0.0005 Å
• b: 9.0549 ± 0.0004 Å
• c: 14.955 ± 0.0007 Å
• α: 90°
• β: 91.006 ± 0.004°
• γ: 90°
• Cell volume: 1469.99 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.045
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes