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Information card for entry 7119123
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| Coordinates | 7119123.cif |
|---|
| Common name | Furosemide |
|---|---|
| Formula | C12 H11 Cl N2 O5 S |
| Calculated formula | C12 H11 Cl N2 O5 S |
| SMILES | Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O |
| Title of publication | Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics |
| Authors of publication | Cory M. Widdifield; Harry Robson; Paul Hodgkinson |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6685 |
| a | 9.5347 ± 0.0005 Å |
| b | 10.4694 ± 0.0006 Å |
| c | 15.6057 ± 0.0009 Å |
| α | 92.938 ± 0.005° |
| β | 107.085 ± 0.005° |
| γ | 116.622 ± 0.006° |
| Cell volume | 1300.34 ± 0.16 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1193 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185754 (current) | 2016-08-11 | cif/ Adding structures of 7119123 via cif-deposit CGI script. |
7119123.cif |
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Users of the data should acknowledge the original authors of the
structural data.