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Information card for entry 2227947
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| Coordinates | 2227947.cif |
|---|---|
| Structure factors | 2227947.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate |
|---|---|
| Formula | C18 H22 Cl N O3 |
| Calculated formula | C18 H22 Cl N O3 |
| SMILES | Clc1c(C(O)C[NH2+]C(C)C)cccc1.[O-]C(=O)c1ccccc1 |
| Title of publication | <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium benzoate |
| Authors of publication | Feng, Hai; Zhou, Ya Jian; Xing, Bin Tao; Qi, Yang Guang; Wu, Zheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2910 |
| a | 7.8343 ± 0.0003 Å |
| b | 13.126 ± 0.0005 Å |
| c | 17.7308 ± 0.0007 Å |
| α | 90° |
| β | 94.33 ± 0.001° |
| γ | 90° |
| Cell volume | 1818.11 ± 0.12 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (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 2/22/79. |
2227947.cif 2227947.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. |
2227947.cif 2227947.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227947.cif 2227947.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. | 2227947.cif 2227947.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227947.cif 2227947.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227947.cif 2227947.hkl |
| 4984 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227947 via cif-deposit CGI script. |
2227947.cif |
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Users of the data should acknowledge the original authors of the
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