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Information card for entry 2020696
Preview
| Coordinates | 2020696.cif |
|---|---|
| Structure factors | 2020696.hkl |
| Original IUCr paper | HTML |
| Chemical name | (9<i>RS</i>,15<i>RS</i>)-9-Ethyl-7,12-dimethyl-9,13b-dihydrodibenzo[<i>c</i>,<i>f</i>]thiazolo[3,2-<i>a</i>]azepin-3(2<i>H</i>)-one |
|---|---|
| Formula | C20 H21 N O S |
| Calculated formula | C20 H21 N O S |
| SMILES | S1CC(=O)N2c3ccc(cc3[C@@H](c3ccc(cc3[C@@H]12)C)CC)C.S1CC(=O)N2c3ccc(cc3[C@H](c3ccc(cc3[C@H]12)C)CC)C |
| 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 | 18.1021 ± 0.0012 Å |
| b | 12.4436 ± 0.0008 Å |
| c | 14.8429 ± 0.0009 Å |
| α | 90° |
| β | 97.645 ± 0.003° |
| γ | 90° |
| Cell volume | 3313.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0957 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2020696.cif 2020696.hkl |
| 189011 | 2016-12-09 | cif/ hkl/ Adding structures of 2020695, 2020696, 2020697 via cif-deposit CGI script. |
2020696.cif 2020696.hkl |
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Users of the data should acknowledge the original authors of the
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