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Information card for entry 2236269
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| Coordinates | 2236269.cif |
|---|---|
| Structure factors | 2236269.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Acetyl-5-chloro-3-nitro-<i>L</i>-tyrosine ethyl ester |
|---|---|
| Formula | C13 H15 Cl N2 O6 |
| Calculated formula | C13 H15 Cl N2 O6 |
| SMILES | Clc1c(O)c(N(=O)=O)cc(c1)C[C@H](NC(=O)C)C(=O)OCC |
| Title of publication | <i>N</i>-Acetyl-5-chloro-3-nitro-<small>L</small>-tyrosine ethyl ester |
| Authors of publication | Mutahi, Teresa T.; Edagwa, Benson J.; Fronczek, Frank R.; Uppu, Rao M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2810 - o2811 |
| a | 5.1513 ± 0.0004 Å |
| b | 10.6761 ± 0.0009 Å |
| c | 13.2849 ± 0.0008 Å |
| α | 90° |
| β | 93.689 ± 0.004° |
| γ | 90° |
| Cell volume | 729.1 ± 0.09 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236269.cif 2236269.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236269.cif 2236269.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236269.cif 2236269.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236269.cif 2236269.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236269.cif 2236269.hkl |
| 69838 | 2012-12-21 | cif/ Adding structures of 2236269 via cif-deposit CGI script. |
2236269.cif |
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Users of the data should acknowledge the original authors of the
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