Information card for entry 7204485

Structure parameters

• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: c1cccc2C3c4ccccc4C(c12)([C@@H]1[C@H]3C(=O)OC1=O)[C@H](C)OC.c1cccc2C3c4ccccc4C(c12)([C@H]1[C@@H]3C(=O)OC1=O)[C@@H](C)OC
• Title of publication: Mechanistic investigations in diastereoselective Diels???Alder additions of chiral 9-anthrylethanol derivatives
• Authors of publication: Christian Atherton, J. C.; Jones, Simon
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2166
• a: 9.5923 ± 0.0008 Å
• b: 10.1129 ± 0.0008 Å
• c: 10.9661 ± 0.0009 Å
• α: 112.886 ± 0.002°
• β: 94.278 ± 0.002°
• γ: 117.285 ± 0.002°
• Cell volume: 828.42 ± 0.12 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No