Information card for entry 1558577

Structure parameters

• Common name: Hydroxy cycloadduct
• Formula: C13 H13 N3 O7
• Calculated formula: C13 N3 O7
• SMILES: O[C@H]1[C@@]2(ON3O[C@@H]2c2c([C@@H]1C3(N(=O)=O)N(=O)=O)cc(cc2)C)C.O[C@@H]1[C@]2(ON3O[C@H]2c2c([C@H]1C3(N(=O)=O)N(=O)=O)cc(cc2)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
• Authors of publication: Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 917 - 928
• a: 15.028 ± 0.003 Å
• b: 10.71 ± 0.002 Å
• c: 16.779 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.6 ± 0.9 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No