Information card for entry 4028649

Structure parameters

• Formula: C19 H30 O3
• Calculated formula: C19 H30 O3
• SMILES: O([C@H]1CCC([C@@H]2[C@@]1([C@@H]1CCC(=O)[C@@]1(CC2)C)C)(C)C)C(=O)C.O([C@@H]1CCC([C@H]2[C@]1([C@H]1CCC(=O)[C@]1(CC2)C)C)(C)C)C(=O)C
• Title of publication: Synthesis of the BCDE Molecular Fragment of Azadiradione Mediated by Titanocene(III)
• Authors of publication: A. Fernández-Mateos; S. Encinas Madrazo; P. Herrero Teijón; R. Rabanedo Clemente; R. Rubio González; F. Sanz González
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9571 - 9578
• a: 6.327 ± 0.0013 Å
• b: 16.604 ± 0.003 Å
• c: 16.389 ± 0.003 Å
• α: 90°
• β: 96.42 ± 0.03°
• γ: 90°
• Cell volume: 1710.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1897
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No