Information card for entry 4022487

Structure parameters

• Chemical name: rel-(6aR, 6bS, 12bS,12cR)-2,11-Dimethyl-6a,6b,12b,12c-tetrahydro- 5,8-dioxa-dibenzo[a,i]biphenylene-6,7-dione
• Formula: C20 H16 O4
• Calculated formula: C20 H16 O4
• SMILES: [C@H]12C(=O)Oc3ccc(cc3[C@H]1[C@@H]1[C@H]2C(=O)Oc2ccc(cc12)C)C
• Title of publication: Selectivity in the Photodimerization of 6-Alkylcoumarins
• Authors of publication: Xiuling Yu; Dieter Scheller; Otto Rademacher; Thomas Wolff
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7386 - 7399
• a: 22.019 ± 0.002 Å
• b: 7.1094 ± 0.001 Å
• c: 19.993 ± 0.002 Å
• α: 90°
• β: 97.55°
• γ: 90°
• Cell volume: 3102.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No