Information card for entry 1557345

Structure parameters

• Common name: Nitro cycloadduct
• Formula: C10 H12 N4 O4
• Calculated formula: C10 N4 O8
• SMILES: O=N(=O)C1(N(=O)=O)N2O[C@@]3(C(=C([C@H]1[C@@H](N(=O)=O)[C@@H]3O2)C)C)C.O=N(=O)C1(N(=O)=O)N2O[C@]3(C(=C([C@@H]1[C@H](N(=O)=O)[C@H]3O2)C)C)C
• 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: 10.44 ± 0.002 Å
• b: 6.812 ± 0.004 Å
• c: 18.844 ± 0.004 Å
• α: 90°
• β: 101.17 ± 0.01°
• γ: 90°
• Cell volume: 1314.7 ± 0.9 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No