Information card for entry 4028650

Structure parameters

• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: O=C1C[C@H]2[C@@]3([C@@H](OC(=O)C)CCC([C@H]3CC[C@]2([C@@H]1c1cocc1)C)(C)C)C.O=C1C[C@@H]2[C@]3([C@H](OC(=O)C)CCC([C@@H]3CC[C@@]2([C@H]1c1cocc1)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: 6.715 ± 0.0013 Å
• b: 11.402 ± 0.002 Å
• c: 13.724 ± 0.003 Å
• α: 86.58 ± 0.03°
• β: 86.95 ± 0.03°
• γ: 74.18 ± 0.03°
• Cell volume: 1008.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1318
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No