Information card for entry 2007471

Structure parameters

• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: C=C1COC2(OC1)OCC(=C)CO2
• 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: 10.175 ± 0.002 Å
• b: 9.6082 ± 0.0014 Å
• c: 9.577 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 936.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No