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Information card for entry 4509377
Preview
Coordinates | 4509377.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | chlortalidone Form I |
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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)c3c2cccc3)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 | 6.227 ± 0.0002 Å |
b | 8.387 ± 0.0003 Å |
c | 14.364 ± 0.0004 Å |
α | 92.141 ± 0.002° |
β | 101.05 ± 0.002° |
γ | 107.024 ± 0.002° |
Cell volume | 700.5 ± 0.04 Å3 |
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 | 0.0605 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1349 |
Weighted residual factors for all reflections included in the refinement | 0.1502 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4509377.html
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