Information card for entry 4028648

Structure parameters

• Formula: C17 H28 O2
• Calculated formula: C17 H28 O2
• SMILES: O=C1[C@]2(CC[C@@H]3C(CC[C@H](O)[C@]3([C@@H]2CC1)C)(C)C)C.O=C1[C@@]2(CC[C@H]3C(CC[C@@H](O)[C@@]3([C@H]2CC1)C)(C)C)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: 10.878 ± 0.002 Å
• b: 9.082 ± 0.0018 Å
• c: 16.052 ± 0.003 Å
• α: 90°
• β: 105.74 ± 0.03°
• γ: 90°
• Cell volume: 1526.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No