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Information card for entry 2018634
Preview
| Coordinates | 2018634.cif |
|---|---|
| Structure factors | 2018634.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (1<i>S</i>)-2-((<i>S</i>)-{1-[2<i>S</i>,3a<i>S</i>,7a<i>S</i>)-2- carboxyoctahydro-1<i>H</i>-indol-1-yl]-1-oxopropan-2yl}azaniumyl)pentanoate monohydrate |
|---|---|
| Formula | C17 H30 N2 O6 |
| Calculated formula | C17 H30 N2 O6 |
| SMILES | O=C(N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)O)[C@@H]([NH2+][C@@H](CCC)C(=O)[O-])C.O |
| Title of publication | Perindoprilat monohydrate |
| Authors of publication | Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Kopczacki, Piotr; Walczyński, Krzysztof; Remko, Milan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o443 - o446 |
| a | 8.1645 ± 0.0002 Å |
| b | 10.0136 ± 0.0002 Å |
| c | 23.2429 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1900.25 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2018634.cif 2018634.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. |
2018634.cif 2018634.hkl |
| 180855 | 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 2/01/86. |
2018634.cif 2018634.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. |
2018634.cif 2018634.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018634.cif 2018634.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. | 2018634.cif 2018634.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018634.cif 2018634.hkl |
| 69753 | 2012-12-21 | cif/ Adding structures of 2018634 via cif-deposit CGI script. |
2018634.cif |
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Users of the data should acknowledge the original authors of the
structural data.