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Information card for entry 2018407
Preview
| Coordinates | 2018407.cif |
|---|---|
| Structure factors | 2018407.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | loperamide hydrochloride anhydrate |
|---|---|
| Chemical name | 1-[3-(dimethylcarbamoyl)-3,3-diphenylpropyl]-4-hydroxy- 4-(4-methylphenyl)piperidin-1-ium chloride |
| Formula | C29 H34 Cl2 N2 O2 |
| Calculated formula | C29 H34 Cl2 N2 O2 |
| SMILES | Clc1ccc(cc1)C1(O)CC[NH+](CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1.[Cl-] |
| Title of publication | Antidiarrhetic loperamide hydrochloride |
| Authors of publication | Brüning, Jürgen; Podgorski, Dragica; Alig, Edith; Bats, Jan W.; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o111 - o113 |
| a | 16.6542 ± 0.0016 Å |
| b | 12.2529 ± 0.0012 Å |
| c | 13.141 ± 0.0012 Å |
| α | 90° |
| β | 101.577 ± 0.009° |
| γ | 90° |
| Cell volume | 2627 ± 0.4 Å3 |
| Cell temperature | 169 ± 2 K |
| Ambient diffraction temperature | 169 ± 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 for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018407.cif 2018407.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018407.cif 2018407.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018407.cif 2018407.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018407.cif 2018407.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018407.cif 2018407.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. | 2018407.cif 2018407.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018407.cif 2018407.hkl |
| 50971 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018407 via cif-deposit CGI script. |
2018407.cif |
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Users of the data should acknowledge the original authors of the
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