Information card for entry 7108575

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: O[C@@H]1[C@H]2C(=O)CC[C@H](OCc3ccc(OC)cc3)[C@]2(CC[C@H]1C(C)C)C.O[C@H]1[C@@H]2C(=O)CC[C@@H](OCc3ccc(OC)cc3)[C@@]2(CC[C@@H]1C(C)C)C
• Title of publication: An expedient approach to the total synthesis of (+)-5-epi-eudesm-4(15)-ene-1beta,6beta-diol
• Authors of publication: Gowrisankar Parthasarathy; Celine Besnard; E. Peter Kundig
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11241
• a: 10.9928 ± 0.0004 Å
• b: 12.8258 ± 0.0005 Å
• c: 15.6915 ± 0.0006 Å
• α: 111.977 ± 0.004°
• β: 93.29 ± 0.003°
• γ: 95.85 ± 0.003°
• Cell volume: 2029.95 ± 0.15 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 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: 0.0537
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No