Information card for entry 2008609
Chemical name
7-methyl-3-(4-methylphenyl)-1,2,4-triazolo-[3,4-b][1,3]benzothiazole
Formula
C16 H13 N3 S
Calculated formula
C16 H13 N3 S
SMILES
s1c2cc(ccc2n2c1nnc2c1ccc(cc1)C)C
Title of publication
7-Methyl-3-(2-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3]benzothiazole, (I), and 7-methyl-3-(4-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3]benzothiazole, (II)
Authors of publication
Puviarasan, K.; Govindasamy, L.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Jayanthi, G.; Hoong-Kun Fun
Journal of publication
Acta Crystallographica Section C
Year of publication
1999
Journal volume
55
Journal issue
6
Pages of publication
948 - 951
a
24.482 ± 0.0012 Å
b
7.5509 ± 0.0004 Å
c
7.506 ± 0.0004 Å
α
90°
β
90°
γ
90°
Cell volume
1387.57 ± 0.12 Å3
Cell temperature
293 ± 2 K
Ambient diffraction temperature
293 ± 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
0.064
Residual factor for significantly intense reflections
0.048
Weighted residual factors for all reflections included in the refinement
0.125
Goodness-of-fit parameter for all reflections included in the refinement
1.016
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/2008609.html