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Information card for entry 2020321
Preview
| Coordinates | 2020321.cif |
|---|---|
| Structure factors | 2020321.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (RS)-9-chloro-7-methyl-2,3,7,8-tetrahydro-1H-pyrimido[5',4':6,7]azepino[3,2,1-ij]-quinoline |
|---|---|
| Formula | C16 H16 Cl N3 |
| Calculated formula | C16 H16 Cl N3 |
| SMILES | C1CCc2c3c(ccc2)C(Cc2c(Cl)ncnc2N13)C |
| Title of publication | Similar molecular constitutions but different conformations and different supramolecular assemblies in two related fused tetracyclic benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine derivatives |
| Authors of publication | Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 52 - 56 |
| a | 8.184 ± 0.001 Å |
| b | 9.5399 ± 0.0012 Å |
| c | 10.2185 ± 0.0019 Å |
| α | 104.471 ± 0.007° |
| β | 101.049 ± 0.006° |
| γ | 111.324 ± 0.005° |
| Cell volume | 683.4 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
2020321.cif 2020321.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020321.cif 2020321.hkl |
| 176620 | 2016-02-17 | cif/ Updating files of 2020320, 2020321 Original log message: Adding full bibliography for 2020320--2020321.cif. |
2020321.cif 2020321.hkl |
| 176569 | 2016-02-17 | cif/ Updating files of 2020320, 2020321 Original log message: Adding full bibliography for 2020320--2020321.cif. |
2020321.cif 2020321.hkl |
| 171632 | 2015-12-20 | cif/ hkl/ Adding structures of 2020320, 2020321 via cif-deposit CGI script. |
2020321.cif 2020321.hkl |
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Users of the data should acknowledge the original authors of the
structural data.