Information card for entry 7120942

Structure parameters

• Chemical name: griseofulvin
• Formula: C17 H17 Cl O6
• Calculated formula: C17 H17 Cl O6
• SMILES: COc1cc(c(c2c1C(=O)[C@@]1([C@H](C)CC(=O)C=C1OC)O2)Cl)OC
• Title of publication: Polymorphism of griseofulvin: concomitant crystallization from the melt and a single crystal structure of a metastable polymorph with anomalously large thermal expansion.
• Authors of publication: Su, Yuan; Xu, Jia; Shi, Qin; Yu, Lian; Cai, Ting
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 358 - 361
• a: 8.9799 ± 0.0013 Å
• b: 8.9799 ± 0.0013 Å
• c: 19.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No