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Information card for entry 7225044
Preview
Coordinates | 7225044.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | agomelatine hydriodide trihydrate |
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Formula | C15 H24 I N O5 |
Calculated formula | C15 H24 I N O5 |
SMILES | [I-].O.O(C)c1cc2c(cc1)cccc2CC/[NH+]=C(O)/C.O.O |
Title of publication | Iodine salts of the pharmaceutical compound agomelatine: the effect of the symmetric H-bond on amide protonation |
Authors of publication | Skořepová, Eliška; Hušák, Michal; Ridvan, Luděk; Tkadlecová, Marcela; Havlíček, Jaroslav; Dušek, Michal |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 24 |
Pages of publication | 4518 |
a | 13.5939 ± 0.0011 Å |
b | 7.2782 ± 0.0005 Å |
c | 19.7522 ± 0.0016 Å |
α | 90° |
β | 109.567 ± 0.009° |
γ | 90° |
Cell volume | 1841.4 ± 0.3 Å3 |
Cell temperature | 301 K |
Ambient diffraction temperature | 301 K |
Ambient diffracton pressure | 100 kPa |
Number of distinct elements | 5 |
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 | 0.0793 |
Residual factor for significantly intense reflections | 0.0565 |
Weighted residual factors for all reflections | 0.1356 |
Weighted residual factors for significantly intense reflections | 0.1201 |
Weighted residual factors for all reflections included in the refinement | 0.1356 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9748 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7225044.html
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Users of the data should acknowledge the original authors of the
structural data.