Information card for entry 2104332

Structure parameters

• Formula: C44 H56 O6
• Calculated formula: C44 H56 O6
• SMILES: CC(=O)OC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)OC(=O)C)C)C)C)C
• Title of publication: X-ray crystal structures of diacetates of 6-s-<i>cis</i> and 6-s-<i>trans</i> astaxanthin and of 7,8-didehydroastaxanthin and 7,8,7',8'-tetradehydroastaxanthin: comparison with free and protein-bound astaxanthins
• Authors of publication: Bartalucci, Giuditta; Fisher, Stuart; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Warren, John E.; Wilkinson, James
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 238 - 247
• a: 10.6598 ± 0.001 Å
• b: 10.1683 ± 0.001 Å
• c: 18.294 ± 0.0018 Å
• α: 90°
• β: 100.7 ± 0.002°
• γ: 90°
• Cell volume: 1948.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes