Information card for entry 2018623
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 |
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The link is:
https://www.crystallography.net/2018623.html