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Information card for entry 2018623
Preview
| Coordinates | 2018623.cif |
|---|---|
| Structure factors | 2018623.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| 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-2-yl}azaniumyl)pentanoate dimethyl sulfoxide hemisolvate |
|---|---|
| Formula | C18 H31 N2 O5.5 S0.5 |
| Calculated formula | C18 H31 N2 O5.5 S0.5 |
| 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.S(=O)(C)C |
| Title of publication | Novel pseudopolymorph of the active metabolite of perindopril |
| Authors of publication | Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Fruziński, Andrzej; Kopczacki, Piotr; Walczyński, Krzysztof; Remko, Milan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o341 - o343 |
| a | 10.3504 ± 0.0007 Å |
| b | 16.0908 ± 0.0011 Å |
| c | 24.4828 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4077.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0269 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 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. |
2018623.cif 2018623.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. |
2018623.cif 2018623.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. |
2018623.cif 2018623.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018623.cif 2018623.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. | 2018623.cif 2018623.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. |
2018623.cif 2018623.hkl |
| 69747 | 2012-12-21 | cif/ Adding structures of 2018623 via cif-deposit CGI script. |
2018623.cif |
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Users of the data should acknowledge the original authors of the
structural data.