Information card for entry 2221906
Chemical name |
(7<i>R</i>,8<i>S</i>,8a<i>S</i>)-8-Hydroxy-7-phenylperhydroindolizin-3-one |
Formula |
C14 H17 N O2 |
Calculated formula |
C14 H17 N O2 |
SMILES |
C1(=O)CC[C@H]2[C@H]([C@H](CCN12)c1ccccc1)O.C1(=O)CC[C@@H]2[C@@H]([C@@H](CCN12)c1ccccc1)O |
Title of publication |
(7<i>R</i>,8<i>S</i>,8a<i>S</i>)-8-Hydroxy-7-phenylperhydroindolizin-3-one |
Authors of publication |
Švorc, Ľubomír; Vrábel, Viktor; Marchalín, Štefan; Šafář, Peter; Kožíšek, Jozef |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
6 |
Pages of publication |
o1368 - o1369 |
a |
11.4164 ± 0.0003 Å |
b |
6.6372 ± 0.0002 Å |
c |
15.5118 ± 0.0004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1175.37 ± 0.06 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
4 |
Space group number |
29 |
Hermann-Mauguin space group symbol |
P c a 21 |
Hall space group symbol |
P 2c -2ac |
Residual factor for all reflections |
0.071 |
Residual factor for significantly intense reflections |
0.0348 |
Weighted residual factors for significantly intense reflections |
0.0892 |
Weighted residual factors for all reflections included in the refinement |
0.1006 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.026 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2221906.html