Information card for entry 4028455

Structure parameters

• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: O[C@@H]1C[C@@H]2[C@](CC1)(C1=C(C[C@@]3([C@](O)([C@@H]1CC2)CC[C@H]3CO)C)C(=O)C)C.O[C@H]1C[C@H]2[C@@](CC1)(C1=C(C[C@]3([C@@](O)([C@H]1CC2)CC[C@@H]3CO)C)C(=O)C)C
• Title of publication: Studies Toward the Enantiospecific Total Synthesis of Rhodexin A
• Authors of publication: Michael E. Jung; Mikhail Guzaev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7518 - 7526
• a: 9.349 ± 0.004 Å
• b: 14.881 ± 0.007 Å
• c: 13.437 ± 0.006 Å
• α: 90°
• β: 92.751 ± 0.006°
• γ: 90°
• Cell volume: 1867.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No