Information card for entry 4023363

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O=C1[C@H]2[C@@H](C[C@H]([C@@H]2C(=C)C=C1)C=C)Cc1cc(O)c(OC)cc1
• Title of publication: Synthesis of the Potent Anticancer Agents Ottelione A and Ottelione B in Both Racemic and Natural Optically Pure Forms
• Authors of publication: Derrick L. J. Clive; Dazhan Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3078 - 3087
• a: 8.3935 ± 0.0009 Å
• b: 12.9928 ± 0.0014 Å
• c: 15.2944 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No