Information card for entry 4022394

Structure parameters

• Formula: C21 H34 O3
• Calculated formula: C21 H34 O3
• SMILES: O=C1[C@@H]2[C@](C)([C@]3([C@H](CC2)[C@]2(C)[C@H](OC(OCC2)(C)C)CC3)C)CC1
• 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: 10.319 ± 0.003 Å
• b: 12.142 ± 0.006 Å
• c: 14.861 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862 ± 1 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.611
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No