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Information card for entry 2300058
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| Coordinates | 2300058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | famotidine |
|---|---|
| Chemical name | 3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'- sulfamoylpropionamidine |
| Formula | C8 H15 N7 O2 S3 |
| Calculated formula | C8 H15 N7 O2 S3 |
| SMILES | C(CC(=N/S(=O)(=O)N)/N)SCc1csc(n1)N=C(N)N |
| Title of publication | Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing |
| Authors of publication | Shankland, Kenneth; McBride, Lorraine; David, William I. F.; Shankland, Norman; Steele, Gerald |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2002 |
| Journal volume | 35 |
| Journal issue | 4 |
| Pages of publication | 443 - 454 |
| a | 17.6547 ± 0.0004 Å |
| b | 5.2932 ± 0.0001 Å |
| c | 18.259 ± 0.0003 Å |
| α | 90° |
| β | 123.558 ± 0.001° |
| γ | 90° |
| Cell volume | 1421.91 ± 0.05 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 1.29 |
| Diffraction radiation wavelength | 0.850747 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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