Information card for entry 2021020

Structure parameters

• Common name: Griseofulvin
• Chemical name: (2<i>S</i>,6'<i>R</i>)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzofuran-2,1'-cyclohex-2-ene]-3,4'-dione
• Formula: C17 H17 Cl O6
• Calculated formula: C17 H17 Cl O6
• SMILES: c1(cc(c(c2c1C(=O)[C@@]1([C@@H](CC(=O)C=C1OC)C)O2)Cl)OC)OC
• Title of publication: Structure determination of phase II of the antifungal drug griseofulvin by powder X-ray diffraction
• Authors of publication: Mahieu, Aurélien; Willart, Jean-François; Guerain, Mathieu; Derollez, Patrick; Danéde, Florence; Descamps, Marc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 11.7625 ± 0.00011 Å
• b: 12.00313 ± 0.00013 Å
• c: 24.2755 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3427.38 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0985
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.0663
• Goodness-of-fit parameter for all reflections: 1.35
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.23922 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes