Information card for entry 4105676

Structure parameters

• Formula: C26 H22 O6
• Calculated formula: C26 H22 O6
• SMILES: c12ccccc1CC(=O)OCCOC(=O)Cc1cccc3c2c(c(cc13)C(=O)C)C(=O)C
• Title of publication: Preparation of Strained Axially Chiral (1,5)Naphthalenophanes by Photo-dehydro-Diels-Alder Reaction
• Authors of publication: Pablo Wessig; Annika Matthes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2642 - 2650
• a: 21.071 ± 0.004 Å
• b: 18.061 ± 0.003 Å
• c: 10.7728 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099.7 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No