Information card for entry 8102181

Structure parameters

• Chemical name: (2Z,4E,6E,8E)-4-formyl-2-methoxyphenyl-3,7-dimethyl-9-(2,6,6- trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoate
• Formula: C28 H34 O4
• Calculated formula: C28 H34 O4
• SMILES: O=C(Oc1c(OC)cc(cc1)C=O)/C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)/C)/C
• Title of publication: Crystal structure of (2Z,4E,6E,8E)-4-formyl-2-methoxy-phenyl-3,7-dimethyl- 9-(2,6,6-trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoate, C~28~H~34~O~4~
• Authors of publication: Gu, Zheng; Li, Zhi-Zhang; Zhao, Na; Wang, Ying; Yan, Jing; Xiang, Jian-Nan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 383 - 384
• a: 22.235 ± 0.003 Å
• b: 7.4117 ± 0.001 Å
• c: 15.99 ± 0.002 Å
• α: 90°
• β: 109.253 ± 0.003°
• γ: 90°
• Cell volume: 2487.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1299
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No