Information card for entry 4026312

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@H]2C=CCC[C@@H]12.O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@@H]2C=CCC[C@H]12
• Title of publication: Synthesis of the Phenanthrene and Cyclohepta[a]naphthalene Skeletons via Gold(I)-Catalyzed Intramolecular Cyclization of Unactivated Cyclic 5-(2-Arylethyl)-1,3-dienes
• Authors of publication: Ming-Chang P. Yeh; Ming-Nan Lin; Yi-Shiang Chou; Tern-Chi Lin; Li-Yu Tseng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4027 - 4033
• a: 8.86 ± 0.0001 Å
• b: 17.561 ± 0.0003 Å
• c: 11.854 ± 0.0002 Å
• α: 90°
• β: 96.58 ± 0.001°
• γ: 90°
• Cell volume: 1832.22 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No