Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020697
Preview
| Coordinates | 2020697.cif |
|---|---|
| Structure factors | 2020697.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-chloro-13-ethyl-4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylate |
|---|---|
| Formula | C22 H20 Cl N O3 |
| Calculated formula | C22 H20 Cl N O3 |
| Title of publication | Three tetracyclic dibenzoazepine derivatives exhibiting different molecular conformations, different patterns of intermolecular hydrogen bonding and different modes of supramolecular aggregation |
| Authors of publication | Mateus-Ruíz, Jeferson B.; Acosta Quintero, Lina M.; Palma, Alirio; Macías, Mario A.; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 28 - 35 |
| a | 6.8533 ± 0.0016 Å |
| b | 10.612 ± 0.005 Å |
| c | 13.561 ± 0.003 Å |
| α | 72.45 ± 0.04° |
| β | 75.84 ± 0.019° |
| γ | 82.46 ± 0.02° |
| Cell volume | 910 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1365 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191423 (current) | 2017-02-04 | cif/ Updating files of 2020695, 2020696, 2020697 Original log message: Adding full bibliography for 2020695--2020697.cif. |
2020697.cif 2020697.hkl |
| 189011 | 2016-12-09 | cif/ hkl/ Adding structures of 2020695, 2020696, 2020697 via cif-deposit CGI script. |
2020697.cif 2020697.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.