Information card for entry 2001588

Structure parameters

• Chemical name: cis,syn,cis-tricyclo[6.4.0.0^2,7^]-dodecan-2,3,8-triol
• Formula: C12 H20 O3
• Calculated formula: C12 H20 O3
• SMILES: O[C@H]1CCC[C@H]2[C@]1(O)[C@H]1CCCC[C@@]21O.O[C@@H]1CCC[C@@H]2[C@@]1(O)[C@@H]1CCCC[C@]21O
• Title of publication: Structures of some methylenecyclobutanols and transposed derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Brosse, N.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1098 - 1103
• a: 8.44 ± 0.001 Å
• b: 11.723 ± 0.002 Å
• c: 13.016 ± 0.002 Å
• α: 67.17 ± 0.01°
• β: 76.08 ± 0.1°
• γ: 71.4 ± 0.01°
• Cell volume: 1114.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for significantly intense reflections: 1.5653
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: X-rayCuKαmean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No