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Information card for entry 2312148
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| Coordinates | 2312148.cif |
|---|---|
| Structure factors | 2312148.hkl |
| Original IUCr paper | HTML |
| Common name | Carbamazepine–5-chlorosalicylic acid (1/1) |
|---|---|
| Chemical name | 2-Azatricyclo[9.4.0.0^3,8^]pentadeca- 1(11),3,5,7,9,12,14-heptaene-2-carboxamide; 5-chloro-2-hydroxybenzoic acid |
| Formula | C22 H17 Cl N2 O4 |
| Calculated formula | C22 H17 Cl N2 O4 |
| SMILES | Clc1ccc(O)c(C(=O)O)c1.O=C(N1c2ccccc2C=Cc2ccccc12)N |
| Title of publication | New cocrystals of heterocyclic drugs: structural, antileishmanial, larvicidal and urease inhibition studies. |
| Authors of publication | Murtaza, Ghulam; Khan, Majid; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 237 - 248 |
| a | 5.1567 ± 0.0003 Å |
| b | 21.1373 ± 0.001 Å |
| c | 17.8054 ± 0.0009 Å |
| α | 90° |
| β | 92.826 ± 0.002° |
| γ | 90° |
| Cell volume | 1938.41 ± 0.18 Å3 |
| Cell temperature | 285 ± 2 K |
| Ambient diffraction temperature | 285 ± 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285043 (current) | 2023-07-06 | cif/ hkl/ Adding structures of 2312147, 2312148, 2312149, 2312150 via cif-deposit CGI script. |
2312148.cif 2312148.hkl |
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Users of the data should acknowledge the original authors of the
structural data.