Information card for entry 2102776

Structure parameters

• Formula: C40 H62 O5
• Calculated formula: C40 H56 O2
• SMILES: O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)C)C)C)C)C
• Title of publication: Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin
• Authors of publication: Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: 328 - 337
• a: 49.67 ± 0.015 Å
• b: 13.181 ± 0.004 Å
• c: 6.0588 ± 0.0019 Å
• α: 90°
• β: 94.425 ± 0.006°
• γ: 90°
• Cell volume: 3955 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes