Information card for entry 2009092

Structure parameters

• Chemical name: 2-(3,5-Dinitropyridyl-2-oxy)-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
• Formula: C15 H13 N3 O6
• Calculated formula: C15 H13 N3 O6
• SMILES: n1c(Oc2c(=O)c(cc(cc2C)C)C)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2-(3,5-Dinitropyridyl-2-oxy)-3,5,7-trimethylcyclohepta-2,4,6-trien-1-one
• Authors of publication: Borbulevych, Oleg Ya.; Kurbatov, Sergey V.; Vaslyaeva, Galina S.; Antipin, Michail Yu.; Olekhnovich, Lev P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1920 - 1921
• a: 12.996 ± 0.005 Å
• b: 10.106 ± 0.005 Å
• c: 12.717 ± 0.011 Å
• α: 90°
• β: 110.35 ± 0.06°
• γ: 90°
• Cell volume: 1566 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.08
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes