Information card for entry 2214294

Structure parameters

• Chemical name: (RS)-1-[2-(Benzyloxy)-3-methoxyphenyl]-2,2,2-trichloroethyl benzenesulfonate
• Formula: C22 H19 Cl3 O5 S
• Calculated formula: C22 H19 Cl3 O5 S
• SMILES: ClC(Cl)(Cl)C(OS(=O)(=O)c1ccccc1)c1c(OCc2ccccc2)c(OC)ccc1
• Title of publication: (<i>R</i>)- and (<i>S</i>)-1-[2-(benzyloxy)-3-methoxyphenyl]-2,2,2-trichloroethyl benzenesulfonate
• Authors of publication: Mohammed H. Al-Douh; Shafida A. Hamid; Hasnah Osman; Shea-Lin Ng; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3233 - o3233
• a: 8.1638 ± 0.0001 Å
• b: 8.8536 ± 0.0001 Å
• c: 30.7221 ± 0.0005 Å
• α: 90°
• β: 90.67 ± 0.001°
• γ: 90°
• Cell volume: 2220.41 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes