Information card for entry 2240862

Structure parameters

• Chemical name: (<i>Z</i>)-3^2^,3^2^-Dimethyl-2^7^-nitro-2^5^,2^6^,2^7^,2^7a^,3^3a^,3^5^,3^6^,3^6a^-octahydro-2^1^<i>H</i>,2^3^<i>H</i>,6^1^<i>H</i>-4,9-dioxa-2(5,6)-pyrrolo[1,2-<i>c</i>]thiazola-6(4,1)-triazola-3(5,6)-furo[2,3-<i>d</i>][1,3]dioxola-1(1,2)-benzenacyclononaphane
• Formula: C24 H29 N5 O7 S
• Calculated formula: C24 H29 N5 O7 S
• SMILES: S1CN2[C@H]3c4c(OCCn5nnc(CO[C@H]6[C@H](O[C@@H]7OC(O[C@H]67)(C)C)[C@H]3[C@H](N(=O)=O)[C@@H]2C1)c5)cccc4
• 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: 8.756 ± 0.005 Å
• b: 10.811 ± 0.005 Å
• c: 13.569 ± 0.005 Å
• α: 90°
• β: 101.122 ± 0.005°
• γ: 90°
• Cell volume: 1260.3 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes