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Information card for entry 2240004
Preview
| Coordinates | 2240004.cif |
|---|---|
| Structure factors | 2240004.hkl |
| Original IUCr paper | HTML |
| Common name | moexipril hydrochloride |
|---|---|
| Chemical name | [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate |
| Formula | C29 H38 Cl N3 O7 |
| Calculated formula | C29 H38 Cl N3 O7 |
| SMILES | [Cl-].O(c1cc2c(cc1OC)CN(C(=O)[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)OCC)C)[C@H](C(=O)O)C2)C.C(#N)C |
| Title of publication | Crystal structure of [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate |
| Authors of publication | Li, Ai-zhen; Xu, Wen-jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1126 - o1127 |
| a | 10.9391 ± 0.0006 Å |
| b | 10.4655 ± 0.0004 Å |
| c | 13.3159 ± 0.0005 Å |
| α | 90° |
| β | 97.419 ± 0.004° |
| γ | 90° |
| Cell volume | 1511.68 ± 0.12 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240004.cif 2240004.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240004.cif 2240004.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240004.cif 2240004.hkl |
| 124350 | 2014-09-28 | cif/ hkl/ Adding structures of 2240004 via cif-deposit CGI script. |
2240004.cif 2240004.hkl |
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Users of the data should acknowledge the original authors of the
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