Information card for entry 4036482

Structure parameters

• Chemical name: 5-methoxy-3-methyl-2-(phenylselanyl)phenol
• Formula: C14 H14 O2 Se
• Calculated formula: C14 H14 O2 Se
• SMILES: [Se](c1c(O)cc(OC)cc1C)c1ccccc1
• Title of publication: A Family of Routes to Substituted Phenols, Including Meta-Substituted Phenols.
• Authors of publication: Shao, Wenjie; Clive, Derrick L. J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12280 - 12287
• a: 7.4575 ± 0.0005 Å
• b: 18.2889 ± 0.0011 Å
• c: 9.166 ± 0.0006 Å
• α: 90°
• β: 91.2782 ± 0.0009°
• γ: 90°
• Cell volume: 1249.83 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No