Information card for entry 2206806

Structure parameters

• Chemical name: 1-(1-Naphthylsulfonyl)-1a,2,6,6a-tetrahydro-1H,4H-1,3-dioxepino[5,6-b]azirine
• Formula: C15 H15 N O4 S
• Calculated formula: C15 H15 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2COCOC[C@H]12)c1cccc2c1cccc2
• Title of publication: 1-(1-Naphthylsulfonyl)-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: Prugovečki, Biserka; Marinković, Marina; Vinković, Mladen; Dumić, Miljenko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2844 - o2846
• a: 10.254 ± 0.0007 Å
• b: 17.0933 ± 0.0009 Å
• c: 8.0635 ± 0.0011 Å
• α: 90°
• β: 92.56 ± 0.006°
• γ: 90°
• Cell volume: 1411.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes