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Information card for entry 2228698
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| Coordinates | 2228698.cif |
|---|---|
| Structure factors | 2228698.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-(2-Chlorophenyl)-2-hydroxyethyl](isopropyl)ammonium 4-hydroxybenzoate |
|---|---|
| Formula | C18 H22 Cl N O4 |
| Calculated formula | C18 H22 Cl N O4 |
| SMILES | Clc1c(C(O)C[NH2+]C(C)C)cccc1.O=C([O-])c1ccc(O)cc1 |
| Title of publication | [2-(2-Chlorophenyl)-2-hydroxyethyl](isopropyl)ammonium 4-hydroxybenzoate |
| Authors of publication | Zhou, Ling; Qi, Yang Guang; Zhang, Ge; Xu, Yu Yun; Feng, Hai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o192 |
| a | 9.4033 ± 0.0004 Å |
| b | 12.2591 ± 0.0004 Å |
| c | 15.929 ± 0.0007 Å |
| α | 90° |
| β | 96.144 ± 0.001° |
| γ | 90° |
| Cell volume | 1825.68 ± 0.13 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228698.cif 2228698.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228698.cif 2228698.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228698.cif 2228698.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. | 2228698.cif 2228698.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228698.cif 2228698.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228698.cif 2228698.hkl |
| 9830 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228698 via cif-deposit CGI script. |
2228698.cif |
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Users of the data should acknowledge the original authors of the
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