Information card for entry 2001401

Structure parameters

• Chemical name: 1-Methanesulfonyl-1a,2,6,6a-tetrahydro-1H,4H-[1,3]-dioxepino[5,6-b]azirine
• Formula: C6 H11 N O4 S
• Calculated formula: C6 H11 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2COCOC[C@H]12)C
• Title of publication: 1-Methanesulfonyl-1a,2,6,6a-tetrahydro-1<i>H</i>,4<i>H</i>-[1,3]dioxepino[5,6-<i>b</i>]azirine
• Authors of publication: Vinković, M.; Dumić, M.; Kamenar, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1661 - 1663
• a: 9.074 ± 0.005 Å
• b: 5.452 ± 0.004 Å
• c: 17.31 ± 0.009 Å
• α: 90°
• β: 91.17 ± 0.04°
• γ: 90°
• Cell volume: 856.2 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 0.5189
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No