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Information card for entry 2240774
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| Coordinates | 2240774.cif |
|---|---|
| Structure factors | 2240774.hkl |
| Original IUCr paper | HTML |
| Common name | tryptaminium (3,5-dichlorphenoxy)acetate |
|---|---|
| Chemical name | 2-(1<i>H</i>-Indol-3-yl)ethanaminium (3,5-dichlorophenoxy)acetate |
| Formula | C18 H18 Cl2 N2 O3 |
| Calculated formula | C18 H18 Cl2 N2 O3 |
| SMILES | Clc1cc(OCC(=O)[O-])cc(Cl)c1.[nH]1cc(c2ccccc12)CC[NH3+] |
| Title of publication | Crystal structures and hydrogen bonding in the anhydrous tryptaminium salts of the isomeric (2,4-dichlorophenoxy)acetic and (3,5-dichlorophenoxy)acetic acids |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 671 - 674 |
| a | 9.5154 ± 0.0008 Å |
| b | 6.1951 ± 0.0005 Å |
| c | 15.3646 ± 0.0009 Å |
| α | 90° |
| β | 102.579 ± 0.007° |
| γ | 90° |
| Cell volume | 883.99 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240774.cif 2240774.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240774.cif 2240774.hkl |
| 137307 | 2015-05-24 | cif/ hkl/ Adding structures of 2240773, 2240774 via cif-deposit CGI script. |
2240774.cif 2240774.hkl |
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Users of the data should acknowledge the original authors of the
structural data.