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Information card for entry 2021439
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| Coordinates | 2021439.cif |
|---|---|
| Structure factors | 2021439.hkl |
| Original IUCr paper | HTML |
| Common name | Promethazine oxalic acid |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium hydrogen oxalate |
| Formula | C19 H22 N2 O4 S |
| Calculated formula | C19 H22 N2 O4 S |
| SMILES | S1c2c(N(CC([NH+](C)C)C)c3ccccc13)cccc2.[O-]C(=O)C(=O)O |
| Title of publication | Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride |
| Authors of publication | Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 107 - 119 |
| a | 8.684 ± 0.0005 Å |
| b | 11.3871 ± 0.0005 Å |
| c | 20.0923 ± 0.0011 Å |
| α | 104.106 ± 0.004° |
| β | 90.386 ± 0.004° |
| γ | 108.34 ± 0.005° |
| Cell volume | 1821.53 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.227 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2021439.cif 2021439.hkl |
| 213934 | 2019-03-03 | cif/ Updating files of 2021435, 2021436, 2021437, 2021438, 2021439 Original log message: Adding full bibliography for 2021435--2021439.cif. |
2021439.cif 2021439.hkl |
| 213220 | 2019-01-19 | cif/ hkl/ Adding structures of 2021435, 2021436, 2021437, 2021438, 2021439 via cif-deposit CGI script. |
2021439.cif 2021439.hkl |
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Users of the data should acknowledge the original authors of the
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