Information card for entry 2240486
Chemical name |
(5'<i>S</i>,8'<i>S</i>)-3-(2,5-Dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione |
Formula |
C18 H22 N2 O5 |
Calculated formula |
C18 H22 N2 O5 |
SMILES |
O=N(=O)C1(c2c(ccc(c2)C)C)C(=O)C2(NC1=O)CCC(OC)CC2 |
Title of publication |
Crystal structure of (5'<i>S</i>,8'<i>S</i>)-3-(2,5-dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione |
Authors of publication |
Hu, Gao-Bo; Jiang, Da-Wei; Li, Jiang-Yan; Rao, Yan; Jiang, Li-Yuan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
4 |
Pages of publication |
o238 - o239 |
a |
9.5707 ± 0.0009 Å |
b |
8.4181 ± 0.0007 Å |
c |
22.872 ± 0.0019 Å |
α |
90° |
β |
100.703 ± 0.008° |
γ |
90° |
Cell volume |
1810.7 ± 0.3 Å3 |
Cell temperature |
170.1 K |
Ambient diffraction temperature |
170.1 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0662 |
Residual factor for significantly intense reflections |
0.05 |
Weighted residual factors for significantly intense reflections |
0.1259 |
Weighted residual factors for all reflections included in the refinement |
0.139 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2240486.html