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Information card for entry 2019482
Preview
| Coordinates | 2019482.cif |
|---|---|
| Structure factors | 2019482.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (6<i>R</i>*,11<i>R</i>*)-5-Acetyl-11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid |
|---|---|
| Formula | C19 H19 N O3 |
| Calculated formula | C19 H19 N O3 |
| SMILES | CC[C@H]1c2ccccc2N([C@H](c2c1cccc2)C(=O)O)C(=O)C |
| Title of publication | Three closely related dibenzazepine carboxylic acids: hydrogen-bonded aggregation in one, two and three dimensions |
| Authors of publication | Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 332 - 337 |
| a | 8.8053 ± 0.0003 Å |
| b | 10.9821 ± 0.0004 Å |
| c | 9.008 ± 0.0006 Å |
| α | 90° |
| β | 118.51 ± 0.003° |
| γ | 90° |
| Cell volume | 765.45 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019482.cif 2019482.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019482.cif 2019482.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019482.cif 2019482.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019482.cif 2019482.hkl |
| 110635 | 2014-04-19 | cif/ hkl/ Adding structures of 2019482, 2019483, 2019484 via cif-deposit CGI script. |
2019482.cif 2019482.hkl |
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Users of the data should acknowledge the original authors of the
structural data.