Information card for entry 2000799

Structure parameters

• Chemical name: (±)-cis-6-Acetylamino-5-hydroxy-1,3-dioxepane
• Formula: C7 H13 N O4
• Calculated formula: C7 H13 N O4
• SMILES: C1OC[C@@H]([C@@H](CO1)O)NC(=O)C.C1OC[C@H]([C@H](CO1)O)NC(=O)C
• Title of publication: (±)-<i>cis</i>-6-Acetylamino-5-hydroxy-1,3-dioxepane
• Authors of publication: Vinković, M.; Dumić, M.; Kamenar, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 1352 - 1354
• a: 8.767 ± 0.001 Å
• b: 7.117 ± 0.002 Å
• c: 7.26 ± 0.002 Å
• α: 90°
• β: 110.23 ± 0.02°
• γ: 90°
• Cell volume: 425.04 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections: 0.7691
• Goodness-of-fit parameter for significantly intense reflections: 0.7693
• Diffraction radiation wavelength: 0.7101 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No