Information card for entry 2311630

Structure parameters

• Formula: C18 H20 Cl N O8
• Calculated formula: C18 H20 Cl N O8
• SMILES: Clc1c(OC)cc(OC)c2C(=O)[C@@]3(Oc12)C(=CC(=O)C[C@H]3C)OC.N(=O)(=O)C
• 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: 8.5456 ± 0.0017 Å
• b: 11.74 ± 0.002 Å
• c: 19.269 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1933.2 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No