Information card for entry 7246538

Structure parameters

• Formula: C22 H32 O2
• Calculated formula: C22 H32 O2
• SMILES: Oc1c(c(O)cc(c1)CCCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C
• Title of publication: Polymorph prediction through observed structural isomorphism leading to a new crystalline form of cannabidiol
• Authors of publication: Straker, Hannah E.; McMillan, Lynn; Mardiana, Lina; Hebberd, Glen R.; Watson, Elle; Waddell, Paul G.; Probert, Michael R.; Hall, Michael J.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 2479 - 2484
• a: 11.1727 ± 0.0013 Å
• b: 12.5417 ± 0.0014 Å
• c: 13.6848 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917.6 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No