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Information card for entry 4508959
Preview
Coordinates | 4508959.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H19 F3 N4 O3 S |
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Calculated formula | C24 H19 F3 N4 O3 S |
SMILES | s1c(N)nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F.O=C(O)/C=C/C=C/C |
Title of publication | Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals |
Authors of publication | Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 1344 |
a | 11.917 ± 0.003 Å |
b | 12.426 ± 0.003 Å |
c | 16.43 ± 0.004 Å |
α | 83.33 ± 0.004° |
β | 76.227 ± 0.004° |
γ | 78.659 ± 0.004° |
Cell volume | 2310.7 ± 1 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 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 | 0.0585 |
Residual factor for significantly intense reflections | 0.0463 |
Weighted residual factors for significantly intense reflections | 0.1238 |
Weighted residual factors for all reflections included in the refinement | 0.1341 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4508959.html
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Users of the data should acknowledge the original authors of the
structural data.