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Information card for entry 2105811
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| Coordinates | 2105811.cif |
|---|---|
| Structure factors | 2105811.hkl |
| Original IUCr paper | HTML |
| Common name | loperamide hydrochloride anhydrate |
|---|---|
| Chemical name | 4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinebutyramide hydrochloride |
| Formula | C29 H34 Cl2 N2 O2 |
| Calculated formula | C29 H34 Cl2 N2 O2 |
| SMILES | [Cl-].C(C[NH+]1CCC(CC1)(O)c1ccc(cc1)Cl)C(C(=O)N(C)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions |
| Authors of publication | Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 347 - 359 |
| a | 16.70954 ± 0.00081 Å |
| b | 12.37731 ± 0.00046 Å |
| c | 13.21351 ± 0.00047 Å |
| α | 90° |
| β | 101.642 ± 0.0029° |
| γ | 90° |
| Cell volume | 2676.59 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor R(I) for significantly intense reflections | 0.03 |
| Goodness-of-fit parameter for all reflections | 2.254 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105811.cif 2105811.hkl |
| 180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105811.cif 2105811.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105811.cif 2105811.hkl |
| 108736 | 2014-04-03 | cif/ hkl/ Adding structures of 2105811, 2105812 via cif-deposit CGI script. |
2105811.cif 2105811.hkl |
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Users of the data should acknowledge the original authors of the
structural data.