Information card for entry 2104334

Structure parameters

• Formula: C40 H48 O4
• Calculated formula: C40 H48 O4
• SMILES: O[C@H]1CC(C(=C(C1=O)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C#CC1=C(C(=O)[C@@H](O)CC1(C)C)C)\C)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: 7.4769 ± 0.0014 Å
• b: 10.4729 ± 0.0019 Å
• c: 11.633 ± 0.002 Å
• α: 75.606 ± 0.002°
• β: 85.901 ± 0.002°
• γ: 76.389 ± 0.002°
• Cell volume: 857.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.671 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes