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Information card for entry 2019368
Preview
| Coordinates | 2019368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H15 N7 O2 S3 |
|---|---|
| Calculated formula | C8 H15 N7 O2 S3 |
| SMILES | NC(=Nc1scc(n1)CSCC/C(=N/S(=O)(=O)N)N)N |
| Title of publication | The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine |
| Authors of publication | Overgaard, Jacob; Hibbs, David E. |
| Journal of publication | Acta Crystallographica Section A Foundations of Crystallography |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | 480 - 487 |
| a | 16.98 ± 0.002 Å |
| b | 5.285 ± 0.001 Å |
| c | 17.639 ± 0.002 Å |
| α | 90° |
| β | 116.416 ± 0.001° |
| γ | 90° |
| Cell volume | 1417.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.021 |
| Weighted residual factors for all reflections included in the refinement | 0.021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.62 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019368.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2019368.cif |
| 99299 | 2014-01-30 | cif/ Adding structures of 2019367, 2019368 via cif-deposit CGI script. |
2019368.cif |
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Users of the data should acknowledge the original authors of the
structural data.