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Information card for entry 2240773
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Coordinates | 2240773.cif |
---|---|
Structure factors | 2240773.hkl |
Original IUCr paper | HTML |
Common name | tryptaminium (2,4-dichlorophenoxy)acetate |
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Chemical name | 2-(1<i>H</i>-Indol-3-yl)ethanaminium (2,4-dichlorophenoxy)acetate |
Formula | C18 H18 Cl2 N2 O3 |
Calculated formula | C18 H18 Cl2 N2 O3 |
SMILES | Clc1c(OCC(=O)[O-])ccc(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 | 8.9818 ± 0.0011 Å |
b | 6.8899 ± 0.0007 Å |
c | 14.685 ± 0.0015 Å |
α | 90° |
β | 93.565 ± 0.009° |
γ | 90° |
Cell volume | 907 ± 0.17 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 | 0.0847 |
Residual factor for significantly intense reflections | 0.0677 |
Weighted residual factors for significantly intense reflections | 0.1628 |
Weighted residual factors for all reflections included in the refinement | 0.1868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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 |
2240773.cif 2240773.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. |
2240773.cif 2240773.hkl |
137307 | 2015-05-24 | cif/ hkl/ Adding structures of 2240773, 2240774 via cif-deposit CGI script. |
2240773.cif 2240773.hkl |
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Users of the data should acknowledge the original authors of the
structural data.