Information card for entry 2023117

Structure parameters

• Chemical name: 1-(6-Amino-5-nitronaphthalen-2-yl)ethanone
• Formula: C12 H10 N2 O3
• Calculated formula: C12 H10 N2 O3
• SMILES: CC(=O)c1ccc2c(c1)ccc(c2N(=O)=O)N
• Title of publication: Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone
• Authors of publication: Shi, Xin-Wei; Bai, Ming-sheng; Zheng, Shao-Jun; Lu, Qiang-Qiang; Li, Gen; Zhou, Ya-Fu
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 8.1208 ± 0.0013 Å
• b: 8.2262 ± 0.0014 Å
• c: 9.5944 ± 0.0015 Å
• α: 73.338 ± 0.004°
• β: 72.167 ± 0.004°
• γ: 62.966 ± 0.004°
• Cell volume: 535.19 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No