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Information card for entry 2020446
Preview
| Coordinates | 2020446.cif |
|---|---|
| Structure factors | 2020446.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6,11-Dimethyl-3,5,6,11-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-4-one |
|---|---|
| Formula | C14 H15 N3 O |
| Calculated formula | C14 H15 N3 O |
| SMILES | n1c[nH]c(=O)c2CC(c3ccccc3N(c12)C)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 | 17.0839 ± 0.0016 Å |
| b | 4.235 ± 0.0003 Å |
| c | 16.2258 ± 0.0018 Å |
| α | 90° |
| β | 94.047 ± 0.008° |
| γ | 90° |
| Cell volume | 1171.01 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1401 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2020446.cif 2020446.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020446.cif 2020446.hkl |
| 180660 | 2016-04-01 | cif/ hkl/ Adding structures of 2020446, 2020447, 2020448, 2020449, 2020450, 2020451 via cif-deposit CGI script. |
2020446.cif 2020446.hkl |
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