Information card for entry 2001727

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H17 O3
• SMILES: O1[C@H]2[C@]31[C@@]1(C)CC[C@@H]3[C@](C)(C(=O)OC1)CC2.O1[C@@H]2[C@@]31[C@]1(C)CC[C@H]3[C@@](C)(C(=O)OC1)CC2
• Title of publication: Structure of the epoxide of a tricyclic lactone
• Authors of publication: Mague, J. T.; Ensley, H. E.; Chen, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 996 - 998
• a: 11.562 ± 0.002 Å
• b: 9.9784 ± 0.0009 Å
• c: 9.6781 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1116.6 ± 0.2 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.53
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No