Information card for entry 2208455
Chemical name |
4-(4-Methoxybenzoyl)-2,2-dimethyl-5-phenylamino-2,3-dihydro-1,3,4-thiadiazole |
Formula |
C18 H19 N3 O2 S |
Calculated formula |
C18 H19 N3 O2 S |
SMILES |
S1C(Nc2ccccc2)=NN(C1(C)C)C(=O)c1ccc(OC)cc1 |
Title of publication |
4-(4-Methoxybenzoyl)-2,2-dimethyl-5-phenylamino-2,3-dihydro-1,3,4-thiadiazole |
Authors of publication |
Yusof, M. Sukeri M.; Tajuddin, Nazrizawati A.; Mardi, A. Sahali; Yamin, Bohari M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
3 |
Pages of publication |
o1072 - o1074 |
a |
9.4042 ± 0.0014 Å |
b |
15.603 ± 0.002 Å |
c |
23.143 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3395.9 ± 0.9 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.085 |
Residual factor for significantly intense reflections |
0.063 |
Weighted residual factors for significantly intense reflections |
0.118 |
Weighted residual factors for all reflections included in the refinement |
0.124 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.25 |
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/2208455.html