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Information card for entry 4509862
Preview
Coordinates | 4509862.cif |
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Original paper (by DOI) | HTML |
Common name | furosemide N,N-dimethylformamide solvate |
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Formula | C15 H18 Cl N3 O6 S |
Calculated formula | C15 H18 Cl N3 O6 S |
SMILES | Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O.O=CN(C)C |
Title of publication | Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs of Furosemide? |
Authors of publication | Minkov, Vasily S.; Beloborodova, Alina A.; Drebushchak, Valeri A.; Boldyreva, Elena V. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 2 |
Pages of publication | 513 |
a | 12.143 ± 0.0005 Å |
b | 12.405 ± 0.0004 Å |
c | 24.3562 ± 0.0011 Å |
α | 90° |
β | 99.52 ± 0.003° |
γ | 90° |
Cell volume | 3618.3 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.0819 |
Weighted residual factors for all reflections included in the refinement | 0.0915 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4509862.cif |
104094 | 2014-03-10 | cif/ Adding structures of 4509862 via cif-deposit CGI script. |
4509862.cif |
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Users of the data should acknowledge the original authors of the
structural data.