Information card for entry 2221312

Structure parameters

• Chemical name: (1RS,2RS,3RS)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane
• Formula: C16 H18 O2 S
• Calculated formula: C16 H18 O2 S
• SMILES: s1c([C@@]2(OC)[C@@](OC)(c3ccccc3)[C@@H]2C)ccc1.s1c([C@]2(OC)[C@](OC)(c3ccccc3)[C@H]2C)ccc1
• Title of publication: (1<i>RS</i>,2<i>RS</i>,3<i>RS</i>)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane
• Authors of publication: Torre-Fernández, Laura; Suero, Marcos G.; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o810
• a: 12.9924 ± 0.0003 Å
• b: 9.7194 ± 0.0002 Å
• c: 14.796 ± 0.0003 Å
• α: 90°
• β: 128.395 ± 0.001°
• γ: 90°
• Cell volume: 1464.37 ± 0.06 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: 0.0609
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes