Information card for entry 2240861

Structure parameters

• Chemical name: (<i>Z</i>)-1^5^-Bromo-3^2^,3^2^-dimethyl-2^1^-nitro-2^2^,2^3^,2^5^,2^6^,2^7^,2^7a^,3^3a^,3^5^,3^6^,3^6a^-decahydro-2^1^<i>H</i>,6^1^<i>H</i>-4,9-dioxa-2(3,2)-pyrrolizina-6(4,1)-triazola-3(5,6)-furo[2,3-<i>d</i>][1,3]dioxola-1(1,2)-benzenacyclononaphane
• Formula: C25 H29 Br N5 O7
• Calculated formula: C25 H29 Br N5 O7
• SMILES: Brc1ccc2OCCn3nnc(CO[C@H]4[C@H](O[C@@H]5OC(O[C@H]45)(C)C)[C@@H]4[C@@H](N5CCC[C@H]5[C@H]4N(=O)=O)c2c1)[c]3
• Title of publication: Crystal structures of two triazola-dioxola-benzenacyclononaphanes
• Authors of publication: Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 827 - 831
• a: 9.913 ± 0.005 Å
• b: 11.414 ± 0.005 Å
• c: 12.144 ± 0.005 Å
• α: 90°
• β: 99.903 ± 0.005°
• γ: 90°
• Cell volume: 1353.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes