Information card for entry 2227322

Structure parameters

• Chemical name: 3-(2-Amino-5-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one 0.25-hydrate
• Formula: C14 H17.5 N3 O3.25
• Calculated formula: C14 H17.5 N3 O3.25
• SMILES: O=C1CC(CC(=C1)Nc1cc(N(=O)=O)ccc1N)(C)C.O
• Title of publication: 3-(2-Amino-5-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one 0.25-hydrate
• Authors of publication: Mehdi, Sayed Hasan; Hashim, Rokiah; Ghalib, Raza Murad; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2414 - o2415
• a: 18.9043 ± 0.0001 Å
• b: 16.7048 ± 0.0001 Å
• c: 17.8806 ± 0.0002 Å
• α: 90°
• β: 102.443 ± 0.001°
• γ: 90°
• Cell volume: 5513.93 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.086
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes