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Information card for entry 1505213
Preview
| Coordinates | 1505213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1:0.5 cocrystal of Carbamazepine and Quinoxaline-N,N'-dioxide |
|---|---|
| Formula | C23 H18 N4 O3 |
| Calculated formula | C23 H18 N4 O3 |
| SMILES | O=C(N1c2c(cccc2)C=Cc2c1cccc2)N.n1(=O)c2c(n(=O)cc1)cccc2 |
| Title of publication | Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides |
| Authors of publication | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 417 |
| a | 7.284 ± 0.002 Å |
| b | 10.688 ± 0.004 Å |
| c | 14.132 ± 0.005 Å |
| α | 100.25 ± 0.005° |
| β | 102.463 ± 0.005° |
| γ | 109.079 ± 0.005° |
| Cell volume | 977.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505213.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505213.cif |
| 45422 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505213 via cif-deposit CGI script. |
1505213.cif |
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Users of the data should acknowledge the original authors of the
structural data.