Information card for entry 7120946

Structure parameters

• Formula: C17 H17 Cl O6
• Calculated formula: C17 H17 Cl O6
• SMILES: COc1cc(c(c2c1C(=O)[C@]1(C(=CC(=O)C[C@H]1C)OC)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: 8.9144 ± 0.0005 Å
• b: 8.9144 ± 0.0005 Å
• c: 19.6524 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.71 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No