Information card for entry 2206172

Structure parameters

• Chemical name: (3R,6S,7R,8R,9S,9aS)-Methyl 6,9-diacetoxy-7,8-diazidoperhydro- 5-oxothiazolo[3,2-a]azepine-3-carboxylate
• Formula: C14 H17 N7 O7 S
• Calculated formula: C14 H17 N7 O7 S
• SMILES: S1C[C@H](N2C(=O)[C@@H](OC(=O)C)[C@H](N=N#N)[C@@H](N=N#N)[C@H](OC(=O)C)[C@H]12)C(=O)OC
• Title of publication: (3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,9a<i>S</i>)-Methyl 6,9-diacetoxy-7,8-diazidoperhydro-5-oxothiazolo[3,2-<i>a</i>]azepine-3-carboxylate
• Authors of publication: Hörger, Rolf; Marsch, Michael; Geyer, Armin; Harms, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2191 - o2192
• a: 8.6418 ± 0.0004 Å
• b: 11.8765 ± 0.0006 Å
• c: 18.2755 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1875.69 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No