Information card for entry 2311629

Structure parameters

• Formula: C19 H20 Cl N O6
• Calculated formula: C19 H20 Cl N O6
• SMILES: Clc1c2O[C@@]3(C(=CC(=O)C[C@H]3C)OC)C(=O)c2c(OC)cc1OC.CC#N
• Title of publication: Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 1
• Pages of publication: 54 - 62
• a: 11.783 ± 0.002 Å
• b: 8.5387 ± 0.0017 Å
• c: 19.297 ± 0.004 Å
• α: 90°
• β: 96.03 ± 0.03°
• γ: 90°
• Cell volume: 1930.8 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No