Information card for entry 1545377

Structure parameters

• Common name: Cannabidiol
• Chemical name: 2-[(1<i>R</i>,6<i>R</i>)-3-Methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl]-5-pentylbenzene-1,3-diol
• Formula: C21 H30 O2
• Calculated formula: C21 H30 O2
• SMILES: Oc1c(c(O)cc(c1)CCCCC)[C@@H]1C=C(C)CC[C@H]1C(=C)C
• Title of publication: Cannabidiol revisited
• Authors of publication: Mayr, Tobias; Grassl, Tobias; Korber, Nikolaus; Christoffel, Volker; Bodensteiner, Michael
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170276
• a: 10.4395 ± 0.0001 Å
• b: 10.8739 ± 0.0001 Å
• c: 16.7853 ± 0.0002 Å
• α: 90°
• β: 95.448 ± 0.001°
• γ: 90°
• Cell volume: 1896.83 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.39222 Å
• Diffraction radiation type: CuKβ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes