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Information card for entry 2020448
Preview
| Coordinates | 2020448.cif |
|---|---|
| Structure factors | 2020448.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Dimethylamino-6,11-dimethyl-6,11-dihydro-5<i>H</i>-\ benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepin-8-ol |
|---|---|
| Formula | C16 H20 N4 O |
| Calculated formula | C16 H20 N4 O |
| SMILES | n1cnc(c2CC(c3cc(ccc3N(c12)C)O)C)N(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 | 18.886 ± 0.003 Å |
| b | 7.9898 ± 0.0015 Å |
| c | 19.335 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2917.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2020448.cif 2020448.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020448.cif 2020448.hkl |
| 180660 | 2016-04-01 | cif/ hkl/ Adding structures of 2020446, 2020447, 2020448, 2020449, 2020450, 2020451 via cif-deposit CGI script. |
2020448.cif 2020448.hkl |
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Users of the data should acknowledge the original authors of the
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