Information card for entry 4509378

Structure parameters

• Common name: chlortalidone Form III
• Formula: C14 H11 Cl N2 O4 S
• Calculated formula: C14 H11 Cl N2 O4 S
• SMILES: S(=O)(=O)(N)c1cc(C2(O)NC(=O)c3ccccc23)ccc1Cl
• Title of publication: Conformational Polymorphism in Racemic Crystals of the Diuretic Drug Chlortalidone
• Authors of publication: Martins, Felipe T.; Bocelli, Márcio D.; Bonfilio, Rudy; de Araújo, Magali B.; Lima, Patrícia V. de; Neves, Person P.; Veloso, Marcia P.; Ellena, Javier; Doriguetto, Antônio C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 3235
• a: 7.9957 ± 0.0002 Å
• b: 8.1467 ± 0.0002 Å
• c: 11.4761 ± 0.0003 Å
• α: 80.448 ± 0.002°
• β: 79.277 ± 0.002°
• γ: 86.106 ± 0.002°
• Cell volume: 723.77 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No