Information card for entry 7153836

Structure parameters

• Formula: C23 H18 O5
• Calculated formula: C23 H18 O5
• SMILES: c1(O)c(cc2c(c1)O[C@]1(C[C@@H]2c2ccccc2O1)c1ccccc1)C(=O)OC.c1(O)c(cc2c(c1)O[C@@]1(C[C@H]2c2ccccc2O1)c1ccccc1)C(=O)OC
• Title of publication: Catalyst-controlled regio- and stereoselective synthesis of diverse 12H-6,12-methanodibenzo[d,g][1,3]dioxocines.
• Authors of publication: Xia, Likai; Cai, Hongyun; Lee, Yong Rok
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 4386 - 4396
• a: 16.2287 ± 0.0009 Å
• b: 6.0601 ± 0.0004 Å
• c: 18.4712 ± 0.001 Å
• α: 90°
• β: 91.608 ± 0.001°
• γ: 90°
• Cell volume: 1815.88 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No