Information card for entry 2006169

Structure parameters

• Chemical name: 3-Benzo[b]thien-2-yl-5,6-dihydro-1,4,2-oxathiazine, 4-oxide
• Formula: C11 H9 N O2 S2
• Calculated formula: C11 H9 N O2 S2
• SMILES: S1(=O)C(=NOCC1)c1sc2c(c1)cccc2
• Title of publication: 3-(Benzo[<i>b</i>]thien-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-Oxide
• Authors of publication: Gallagher, John F.; Ferguson, George; Brouwer, Walter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 823 - 825
• a: 7.473 ± 0.0011 Å
• b: 8.286 ± 0.0011 Å
• c: 17.527 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1085.3 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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 all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.0714
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No