Information card for entry 4026940

Structure parameters

• Formula: C27 H24 O4
• Calculated formula: C27 H24 O4
• SMILES: O=C1O[C@H](C)C[C@H](OC(=O)C23[C@H]4c5ccccc5[C@H]5C2C21[C@H]5c1c([C@H]4C32)cccc1)C
• Title of publication: Enhancement of Diastereoselectivity in Photodimerization of Alkyl 2-Naphthoates with Chiral Auxiliaries via Inclusion within γ-Cyclodextrin Cavities
• Authors of publication: Hong-Xia Xu; Su-Fang Cheng; Xiu-Jie Yang; Bin Chen; Yue Chen; Li-Ping Zhang; Li-Zhu Wu; Weihai Fang; Chen-Ho Tung; Richard G. Weiss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1685 - 1692
• a: 8.0546 ± 0.0007 Å
• b: 8.0546 ± 0.0007 Å
• c: 32.476 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No