Information card for entry 2007472

Structure parameters

• Formula: C7 H12 O2 S2
• Calculated formula: C7 H12 O2 S2
• SMILES: C12(SCCCS1)OCCCO2
• Title of publication: 1,5,7,11-Tetraoxaspiro[5.5]undecane, 3,9-Dimethylidene-1,5,7,11-tetraoxaspiro[5.5]undecane and 1,5-Dioxa-7,11-dithiaspiro[5.5]undecane
• Authors of publication: Bromley, Mark K.; Looney, Mark G.; Solomon, David H.; Gable, Robert W.; Helliwell, Madeleine; Hodge, Philip
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1019 - 1023
• a: 6.1062 ± 0.0012 Å
• b: 8.404 ± 0.002 Å
• c: 17.721 ± 0.003 Å
• α: 90°
• β: 93.478 ± 0.015°
• γ: 90°
• Cell volume: 907.7 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No