Information card for entry 2219403

Structure parameters

• Common name: p-Tosyl-THC
• Chemical name: (6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6<i>H</i>- benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
• Formula: C28 H36 O4 S
• Calculated formula: C28 H36 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1cc(cc2c1[C@@H]1C=C(CC[C@H]1C(C)(C)O2)C)CCCCC
• Title of publication: (6a<i>R</i>,10a<i>R</i>)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
• Authors of publication: Gul, Waseem; Carvalho, Paulo; Berberich, David W.; Avery, Mitchell A.; ElSohly, Mahmoud A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1686
• a: 9.8759 ± 0.0002 Å
• b: 13.2996 ± 0.0002 Å
• c: 19.15 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2515.27 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes