Information card for entry 2221750

Structure parameters

• Chemical name: (1<i>RS</i>,4<i>RS</i>,5<i>RS</i>)-Methyl 2-(3,5-dinitrobenzoyl)-2-oxa-3- azabicyclo[3.3.0]oct-7-ene-4-carboxylate
• Formula: C15 H13 N3 O8
• Calculated formula: C15 H13 N3 O8
• SMILES: c1(cc(N(=O)=O)cc(N(=O)=O)c1)C(=O)N1O[C@@H]2C=CC[C@@H]2[C@@H]1C(=O)OC.c1(cc(N(=O)=O)cc(N(=O)=O)c1)C(=O)N1O[C@H]2C=CC[C@H]2[C@H]1C(=O)OC
• Title of publication: (1<i>RS</i>,4<i>RS</i>,5<i>RS</i>)-Methyl 2-(3,5-dinitrobenzoyl)-2-oxa-3-azabicyclo[3.3.0]oct-7-ene-4-carboxylate
• Authors of publication: Sousa, Carlos A. D.; Rodríguez-Borges, José E.; Vale, M. Luísa C.; Garcia-Mera, Xerardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o992 - o993
• a: 8.7157 ± 0.0003 Å
• b: 10.8269 ± 0.0003 Å
• c: 17.0677 ± 0.0005 Å
• α: 79.881 ± 0.001°
• β: 77.773 ± 0.001°
• γ: 78.281 ± 0.001°
• Cell volume: 1526.35 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes