Information card for entry 1557351

Structure parameters

• Common name: t-6-Hydroxy-4,5,6-trimethy1-2,r-4,t-5-trinitrocyclohex-2-enone
• Formula: C9 H11 N3 O8
• Calculated formula: C9 N3 O8
• SMILES: O=C1C(=C[C@@](N(=O)=O)([C@](N(=O)=O)([C@@]1(O)C)C)C)N(=O)=O.O=C1C(=C[C@](N(=O)=O)([C@@](N(=O)=O)([C@]1(O)C)C)C)N(=O)=O
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 29 - 47
• a: 6.943 ± 0.004 Å
• b: 20.41 ± 0.003 Å
• c: 8.281 ± 0.001 Å
• α: 90°
• β: 101.23 ± 0.03°
• γ: 90°
• Cell volume: 1151 ± 0.7 ų
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No