Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019004
Preview
| Coordinates | 2019004.cif |
|---|---|
| Structure factors | 2019004.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (2<i>S</i>)-2-[(3<i>S</i>,5a<i>S</i>,9a<i>S</i>,10a<i>S</i>)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3<i>H</i>-pyrazino[1,2-<i>a</i>]indol-2-yl]pentanoate |
|---|---|
| Formula | C19 H30 N2 O4 |
| Calculated formula | C19 H30 N2 O4 |
| SMILES | CCOC(=O)[C@@H](N1[C@@H](C)C(=O)N2[C@H](C1=O)C[C@H]1[C@@H]2CCCC1)CCC |
| Title of publication | An orthorhombic polymorph of a cyclization product of perindopril |
| Authors of publication | Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Remko, Milan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 630 - 633 |
| a | 9.2089 ± 0.001 Å |
| b | 17.9875 ± 0.0017 Å |
| c | 23.697 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3925.3 ± 0.7 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 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 2/01/90. |
2019004.cif 2019004.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. |
2019004.cif 2019004.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019004.cif 2019004.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019004.cif 2019004.hkl |
| 86773 | 2013-07-11 | cif/ Adding structures of 2019004, 2019005 via cif-deposit CGI script. |
2019004.cif |
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.