Information card for entry 1503973

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O=C1C2=C(C=C[C@H]3[C@@]4(CCC[C@]3(OC4=O)C2)C)C(=O)C(=C1O)C(C)C
• Title of publication: Total synthesis of (+)-19-deoxyicetexone, (-)-icetexone, and (+)-5-epi-icetexone.
• Authors of publication: Majetich, George; Grove, Jeremy L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2904 - 2907
• a: 7.747 ± 0.003 Å
• b: 10.338 ± 0.004 Å
• c: 20.948 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.7 ± 1.2 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: 0.1035
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No