Information card for entry 2208974

Structure parameters

• Chemical name: tetraethyl 2,4,8,10-tetramethyl-6,12-diphenyl- 3,9-dioxapentacyclo[6.4.0.0^2,7^.0^4,11^.0^5,10^]dodecane-1,5,7,11- tetracarboxylate
• Formula: C38 H44 O10
• Calculated formula: C38 H44 O10
• SMILES: CCOC(=O)C12[C@H](c3ccccc3)C3(C(=O)OCC)C4(OC2(C2(C1(C)OC3(C4([C@H]2c1ccccc1)C(=O)OCC)C)C(=O)OCC)C)C
• Title of publication: A photodimer of a 4-phenyl-4<i>H</i>-pyran
• Authors of publication: Hong Yan; Hui-Qin Wang; Cheng-Liang Ni; Xiu-Qing Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1951 - o1953
• a: 10.809 ± 0.002 Å
• b: 11.284 ± 0.002 Å
• c: 14.314 ± 0.003 Å
• α: 90°
• β: 99.18 ± 0.03°
• γ: 90°
• Cell volume: 1723.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No