Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240938
Preview
| Coordinates | 2240938.cif |
|---|---|
| Structure factors | 2240938.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1<i>S</i>,2<i>R</i>)-2-Hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
|---|---|
| Formula | C20 H25 Cl N2 O3 |
| Calculated formula | C20 H25 Cl N2 O3 |
| SMILES | O[C@H](c1ccccc1)[C@@H]([NH+]1CCCC1)C.Clc1cc(c(N)cc1)C(=O)[O-] |
| Title of publication | Crystal structure of 1-[(1<i>S</i>,2<i>R</i>)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
| Authors of publication | Li, Yunli; Li, Zhanjun; Hu, Yanjie; Li, Wen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o584 - o585 |
| a | 10.6756 ± 0.0003 Å |
| b | 11.5541 ± 0.0003 Å |
| c | 15.9228 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1964.03 ± 0.09 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201208 (current) | 2017-09-25 | cif/ Removing the _symmetry_equiv_pos_* loops from entries 1542354, 2104869, 2104870, 2105299, 2221169, 2239860, 2310787, 2240938, 4030545, 4084480, 4084845, 4345557, 7111951, 7154122, 7223026 since identical information is alrady provided in the _space_group_symop_* loops. |
2240938.cif 2240938.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240938.cif 2240938.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240938.cif 2240938.hkl |
| 152272 | 2015-07-18 | cif/ hkl/ Adding structures of 2240938 via cif-deposit CGI script. |
2240938.cif 2240938.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.