Information card for entry 2238704

Structure parameters

• Chemical name: 4-Dichloromethyl-4-methyl-5-(nitromethyl)cyclohex-2-enone
• Formula: C9 H11 Cl2 N O3
• Calculated formula: C9 H11 Cl2 N O3
• SMILES: ClC(Cl)[C@@]1([C@@H](CN(=O)=O)CC(=O)C=C1)C.ClC(Cl)[C@]1([C@H](CN(=O)=O)CC(=O)C=C1)C
• Title of publication: 4-Dichloromethyl-4-methyl-5-(nitromethyl)cyclohex-2-enone
• Authors of publication: Novaković, Sladjana B.; Rodić, Marko V.; Jaćimović, Željko K.; Ratković, Zoran; Sukdolak, Slobodan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1638
• a: 13.8922 ± 0.0007 Å
• b: 10.4531 ± 0.0009 Å
• c: 7.8696 ± 0.0005 Å
• α: 90°
• β: 101.682 ± 0.006°
• γ: 90°
• Cell volume: 1119.12 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No