Information card for entry 2232156

Structure parameters

• Chemical name: 4-Allyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
• Formula: C16 H14 Cl2 O4 S
• Calculated formula: C16 H14 Cl2 O4 S
• SMILES: Clc1cc(S(=O)(=O)Oc2c(OC)cc(cc2)CC=C)ccc1Cl
• Title of publication: 4-Allyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
• Authors of publication: Ma, Ya-Tuan; Gao, Zhao-Feng; Liu, Qi-Chao; Jin, Gang; Gao, Jin-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3082
• a: 8.8694 ± 0.0008 Å
• b: 9.7501 ± 0.0009 Å
• c: 10.3796 ± 0.0011 Å
• α: 83.369 ± 0.002°
• β: 76.196 ± 0.001°
• γ: 80.038 ± 0.001°
• Cell volume: 855.95 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes