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Information card for entry 2020536
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Coordinates | 2020536.cif |
---|---|
Structure factors | 2020536.hkl |
Original IUCr paper | HTML |
Chemical name | (6<i>RS</i>,11<i>RS</i>)-11-Ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide |
---|---|
Formula | C17 H18 N2 O |
Calculated formula | C17 H18 N2 O |
SMILES | c1cccc2N[C@H](c3ccccc3[C@H](c12)CC)C(=O)N.c1cccc2N[C@@H](c3ccccc3[C@@H](c12)CC)C(=O)N |
Title of publication | Diastereoisomeric forms of 11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide: syntheses and the molecular and supramolecular structure of the minor form (6<i>RS</i>,11<i>RS</i>)-11-ethyl-6,11-dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxamide |
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 | 7 |
Pages of publication | 549 - 554 |
a | 5.6051 ± 0.0002 Å |
b | 8.6411 ± 0.0003 Å |
c | 14.3853 ± 0.0006 Å |
α | 86.192 ± 0.002° |
β | 81.237 ± 0.003° |
γ | 87.313 ± 0.002° |
Cell volume | 686.61 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0895 |
Residual factor for significantly intense reflections | 0.0654 |
Weighted residual factors for significantly intense reflections | 0.1595 |
Weighted residual factors for all reflections included in the refinement | 0.1774 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2020536.html
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