Information card for entry 2001260

Structure parameters

• Chemical name: cis-transoid-cis-7,8-dihydroxytricyclo[7.5.0.0^2,8^]tetradec-1-yl acetate
• Formula: C16 H26 O4
• Calculated formula: C16 H26 O4
• SMILES: O[C@@]12[C@H]3CCCCC[C@@]3(OC(=O)C)[C@@H]1CCCC[C@H]2O.O[C@]12[C@@H]3CCCCC[C@]3(OC(=O)C)[C@H]1CCCC[C@@H]2O
• Title of publication: Structural studies of the regioselectivity of bishydroxylation of polycyclic methylenecyclobutanol derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Brosse, N.; Jamart-Grégoire, B.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 2022 - 2027
• a: 5.73 ± 0.001 Å
• b: 15.767 ± 0.006 Å
• c: 8.394 ± 0.001 Å
• α: 90.09 ± 0.01°
• β: 104.5 ± 0.02°
• γ: 90.63 ± 0.01°
• Cell volume: 734.1 ± 0.3 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 all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.0998
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKᾱ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No