Information card for entry 2102773

Structure parameters

• Formula: C40 H52 O4
• Calculated formula: C40 H52 O4
• SMILES: CC(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@@H](CC1(C)C)O)C)C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)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: 8.5371 ± 0.001 Å
• b: 8.6632 ± 0.0011 Å
• c: 13.2984 ± 0.0016 Å
• α: 95.145 ± 0.002°
• β: 107.409 ± 0.002°
• γ: 98.765 ± 0.002°
• Cell volume: 917.93 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes