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Information card for entry 2019772
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| Coordinates | 2019772.cif |
|---|---|
| Structure factors | 2019772.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethoprim‒3,3-dimethylglutarimide (1/1) |
|---|---|
| Chemical name | 5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine‒4,4-dimethylpiperidine-2,6-dione (1/1) |
| Formula | C21 H29 N5 O5 |
| Calculated formula | C21 H29 N5 O5 |
| SMILES | n1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.N1C(=O)CC(CC1=O)(C)C |
| Title of publication | Cocrystals of the antibiotic trimethoprim with glutarimide and 3,3-dimethylglutarimide held together by three hydrogen bonds |
| Authors of publication | Ton, Quoc Cuong; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 7.361 ± 0.002 Å |
| b | 12.032 ± 0.002 Å |
| c | 14.132 ± 0.003 Å |
| α | 109.59 ± 0.03° |
| β | 92.48 ± 0.03° |
| γ | 99.14 ± 0.03° |
| Cell volume | 1157.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019772.cif 2019772.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019772.cif 2019772.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019772.cif 2019772.hkl |
| 128856 | 2014-12-20 | cif/ hkl/ Adding structures of 2019771, 2019772 via cif-deposit CGI script. |
2019772.cif 2019772.hkl |
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Users of the data should acknowledge the original authors of the
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