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Information card for entry 2020294
Preview
| Coordinates | 2020294.cif |
|---|---|
| Structure factors | 2020294.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (6<i>RS</i>)-4-Chloro-6,11-dimethyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine |
|---|---|
| Formula | C14 H14 Cl N3 |
| Calculated formula | C14 H14 Cl N3 |
| SMILES | n1cnc(Cl)c2CC(c3ccccc3N(c12)C)C |
| Title of publication | Five closely related 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: similar molecular structures but different supramolecular assemblies |
| Authors of publication | Acosta, Lina M.; Jurado, Jorge; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| a | 8.657 ± 0.0005 Å |
| b | 8.8622 ± 0.0017 Å |
| c | 9.0321 ± 0.0011 Å |
| α | 92.649 ± 0.013° |
| β | 113.635 ± 0.009° |
| γ | 100.632 ± 0.012° |
| Cell volume | 618.34 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020294.cif 2020294.hkl |
| 181872 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020294.cif 2020294.hkl |
| 170285 | 2015-11-14 | cif/ hkl/ Adding structures of 2020294, 2020295, 2020296, 2020297 via cif-deposit CGI script. |
2020294.cif 2020294.hkl |
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Users of the data should acknowledge the original authors of the
structural data.