Information card for entry 4022393

Structure parameters

• Formula: C21 H36 O4
• Calculated formula: C21 H36 O4
• SMILES: O[C@]12[C@](C)([C@]3([C@H](CC1)[C@]1(C)[C@H](OC(OCC1)(C)C)CC3)C)CC[C@H]2O.O[C@@]12[C@@](C)([C@@]3([C@@H](CC1)[C@@]1(C)[C@@H](OC(OCC1)(C)C)CC3)C)CC[C@@H]2O
• Title of publication: Highly Stereocontrolled Synthesis of Natural Barbacenic Acid, Novel Bisnorditerpene from Barbacenia flava
• Authors of publication: Amaury Patin; Alice Kanazawa; Christian Philouze; Andrew E. Greene; Estela Muri; Eliezer Barreiro; Paulo C. C. Costa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3831 - 3837
• a: 7.3176 ± 0.0007 Å
• b: 12.22 ± 0.002 Å
• c: 21.946 ± 0.003 Å
• α: 96.27 ± 0.01°
• β: 95.08 ± 0.01°
• γ: 92.77 ± 0.01°
• Cell volume: 1939.7 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0705
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections: 1.918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.918
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No