Information card for entry 2206057
Chemical name |
(10aS)-7-methoxy-1,10a-dihydropyrrolo[1,2-b]isoquinoline-3,10(2H,5H)-dione |
Formula |
C13 H13 N O3 |
Calculated formula |
C13 H13 N O3 |
SMILES |
C1CC(=O)N2Cc3cc(ccc3C(=O)[C@@H]12)OC |
Title of publication |
(10a<i>S</i>)-7-Methoxy-1,10a-dihydropyrrolo[1,2-<i>b</i>]isoquinoline-3,10(2<i>H</i>,5<i>H</i>)-dione |
Authors of publication |
Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Kadlečíková, Katarína |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
6 |
Pages of publication |
o1749 - o1751 |
a |
7.423 ± 0.001 Å |
b |
7.034 ± 0.001 Å |
c |
10.998 ± 0.001 Å |
α |
90° |
β |
99.67 ± 0.01° |
γ |
90° |
Cell volume |
566.08 ± 0.12 Å3 |
Cell temperature |
296.1 ± 0.2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0767 |
Residual factor for significantly intense reflections |
0.0433 |
Weighted residual factors for significantly intense reflections |
0.0987 |
Weighted residual factors for all reflections included in the refinement |
0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.002 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2206057.html