Information card for entry 2226533

Structure parameters

• Chemical name: (1<i>R</i>,3<i>S</i>,4<i>R</i>,4a<i>S</i>,7<i>R</i>,7a<i>S</i>,10<i>R</i>, 12a<i>R</i>)-3-Azido-4,7,10-trimethyl-1,10-epidioxyperhydropyrano[4,3- <i>j</i>][1,2]benzodioxepine
• Formula: C15 H23 N3 O4
• Calculated formula: C15 H23 N3 O4
• SMILES: N(=N#N)[C@H]1O[C@@H]2O[C@@]3(OO[C@@]42[C@H]([C@H]1C)CC[C@H]([C@@H]4CC3)C)C
• Title of publication: (1<i>R</i>,3<i>S</i>,4<i>R</i>,4a<i>S</i>,7<i>R</i>,7a<i>S</i>,10<i>R</i>,12a<i>R</i>)-3-Azido-4,7,10-trimethyl-1,10-epidioxyperhydropyrano[4,3-<i>j</i>][1,2]benzodioxepine
• Authors of publication: Xie, Lijun; Zhai, Xin; Zuo, Jian; Zhao, Yanfang; Gong, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1839
• a: 7.9938 ± 0.0009 Å
• b: 11.207 ± 0.001 Å
• c: 17.984 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes