Information card for entry 2221649
Common name |
(3<i>R</i>,6<i>S</i>,7a<i>S</i>)-3-Phenyl-6- (phenylsulfanyl)perhydropyrrolo[1,2-<i>c</i>]oxazol-5-one |
Chemical name |
(2<i>R</i>,5<i>S</i>,7<i>S</i>)-2-phenyl-7-phenylsulfanyl-1-aza-3- oxabicyclo[3.3.0]octan-8-one |
Formula |
C18 H17 N O2 S |
Calculated formula |
C18 H17 N O2 S |
SMILES |
S([C@@H]1C(=O)N2[C@H](OC[C@@H]2C1)c1ccccc1)c1ccccc1 |
Title of publication |
(3<i>R</i>,6<i>S</i>,7a<i>S</i>)-3-Phenyl-6-(phenylsulfanyl)perhydropyrrolo[1,2-<i>c</i>]oxazol-5-one |
Authors of publication |
Gainsford, Graeme J.; Luxenburger, Andreas; Woolhouse, Anthony D. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
5 |
Pages of publication |
o943 |
a |
5.3884 ± 0.0003 Å |
b |
11.2227 ± 0.0007 Å |
c |
25.3308 ± 0.0016 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1531.81 ± 0.16 Å3 |
Cell temperature |
121 ± 2 K |
Ambient diffraction temperature |
121 ± 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 |
0.0349 |
Residual factor for significantly intense reflections |
0.0329 |
Weighted residual factors for significantly intense reflections |
0.0847 |
Weighted residual factors for all reflections included in the refinement |
0.0867 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.113 |
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/2221649.html