Information card for entry 2011436

Structure parameters

• Chemical name: 2,2'-Methylenebis(3-hydroxy-2-cyclohexen-1-one)
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O=C1C(=C(O)CCC1)CC1=C(O)CCCC1=O
• Title of publication: 2,2'-Methylenebis(3-hydroxy-2-cyclohexen-1-one)
• Authors of publication: SethuSankar, K.; Banumathi, S.; Krishna, R.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e479 - e480
• a: 9.9313 ± 0.0018 Å
• b: 10.3818 ± 0.0014 Å
• c: 23.253 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2397.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes