Information card for entry 4101737

Structure parameters

• Chemical name: 2-(4-methoxyphenyl)-6,8-dipropyl-2,3-dihydrobenzo[b][1,4]oxathiin-5-ol
• Formula: C21 H26 O3 S
• Calculated formula: C21 H26 O3 S
• SMILES: S1c2c(OC(C1)c1ccc(OC)cc1)c(cc(c2O)CCC)CCC
• Title of publication: Effect of ortho-SR groups on O-H bond strength and H-atom donating ability of phenols: a possible role for the Tyr-Cys link in galactose oxidase active site?
• Authors of publication: Amorati, Riccardo; Catarzi, Francesca; Menichetti, Stefano; Pedulli, Gian Franco; Viglianisi, Caterina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 237 - 244
• a: 4.848 ± 0.001 Å
• b: 19.811 ± 0.001 Å
• c: 19.907 ± 0.001 Å
• α: 90°
• β: 94.566 ± 0.001°
• γ: 90°
• Cell volume: 1905.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No