Information card for entry 2241494

Structure parameters

• Chemical name: (9<i>S</i>,10<i>S</i>)-10-Ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
• Formula: C30 H40 O6 S
• Calculated formula: C30 H40 O6 S
• SMILES: S(=O)(=O)(Oc1cc(cc2OC(C3=C([C@H](OCC)[C@@](O)(CC3)C)c12)(C)C)CCCCC)c1ccc(cc1)C
• Title of publication: Crystal structure of (9<i>S</i>,10<i>S</i>)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
• Authors of publication: Gul, Waseem; Galal, Ahmed; ElSohly, Mahmoud A.; Carvalho, Paulo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1082 - o1083
• a: 9.909 ± 0.001 Å
• b: 10.2373 ± 0.001 Å
• c: 13.8402 ± 0.001 Å
• α: 90°
• β: 101 ± 0.01°
• γ: 90°
• Cell volume: 1378.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes