Information card for entry 4022017

Structure parameters

• Formula: C25 H18 O S
• Calculated formula: C25 H18 O S
• SMILES: s1c(C2(Oc3ccccc3c3ccccc23)/C=C/c2ccccc2)ccc1
• Title of publication: A General Synthetic Route to 6,6-Substituted-6H-dibenzo[b,d]pyrans from Dibenzofuran
• Authors of publication: Bin Wang; Minxiong Li; Shansheng Xu; Haibin Song; Baiquan Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8291 - 8293
• a: 9.1968 ± 0.0018 Å
• b: 9.722 ± 0.002 Å
• c: 11.602 ± 0.002 Å
• α: 66.783 ± 0.003°
• β: 82.017 ± 0.004°
• γ: 75.466 ± 0.003°
• Cell volume: 921.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No