Information card for entry 4022396

Structure parameters

• Formula: C19.35 H29.7 Cl0.7 O5.5
• Calculated formula: C19.175 H29.7 Cl0.7 O5.25
• 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: 17.92 ± 0.001 Å
• b: 7.3606 ± 0.0005 Å
• c: 17.285 ± 0.001 Å
• α: 90°
• β: 115.6 ± 0.2°
• γ: 90°
• Cell volume: 2057 ± 2 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections: 1.977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No