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Information card for entry 2019147
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| Coordinates | 2019147.cif |
|---|---|
| Structure factors | 2019147.hkl |
| Original IUCr paper | HTML |
| External links | Wikipedia |
| Common name | Serotonin adipate |
|---|---|
| Chemical name | 2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethanaminium 3-carboxypropanoate |
| Formula | C16 H22 N2 O5 |
| Calculated formula | C16 H22 N2 O5 |
| SMILES | [NH3+]CCc1c2cc(O)ccc2[nH]c1.OC(=O)CCCCC(=O)[O-] |
| Title of publication | A new structure of a serotonin salt: comparison and conformational analysis of all known serotonin complexes |
| Authors of publication | Rychkov, Denis; Boldyreva, Elena V.; Tumanov, Nikolay A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1055 - 1061 |
| a | 7.1582 ± 0.0003 Å |
| b | 10.5984 ± 0.0007 Å |
| c | 12.1715 ± 0.0007 Å |
| α | 113.202 ± 0.006° |
| β | 101.233 ± 0.004° |
| γ | 98.045 ± 0.004° |
| Cell volume | 808.05 ± 0.09 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 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 2/01/91. |
2019147.cif 2019147.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. |
2019147.cif 2019147.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019147.cif 2019147.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019147.cif 2019147.hkl |
| 88733 | 2013-10-02 | cif/ Adding structures of 2019147 via cif-deposit CGI script. |
2019147.cif |
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Users of the data should acknowledge the original authors of the
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