Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020450
Preview
| Coordinates | 2020450.cif |
|---|---|
| Structure factors | 2020450.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Benzyl-6-methyl-1,2,6,7-tetrahydropyrimido\ [5',4':6,7]azepino[3,2,1-<i>hi</i>]indol-8-amine |
|---|---|
| Formula | C22 H22 N4 |
| Calculated formula | C22 H22 N4 |
| SMILES | C1Cc2c3c(ccc2)[C@@H](Cc2c(ncnc2N13)NCc1ccccc1)C |
| Title of publication | Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly |
| Authors of publication | Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 346 - 357 |
| a | 7.7594 ± 0.0004 Å |
| b | 8.5383 ± 0.0006 Å |
| c | 13.4525 ± 0.0008 Å |
| α | 90° |
| β | 100.483 ± 0.003° |
| γ | 90° |
| Cell volume | 876.38 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182537 (current) | 2016-05-04 | cif/ Updating files of 2020446, 2020447, 2020448, 2020449, 2020450, 2020451 Original log message: Adding full bibliography for 2020446--2020451.cif. |
2020450.cif 2020450.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020450.cif 2020450.hkl |
| 180660 | 2016-04-01 | cif/ hkl/ Adding structures of 2020446, 2020447, 2020448, 2020449, 2020450, 2020451 via cif-deposit CGI script. |
2020450.cif 2020450.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.