3-Cyclopropyl-1,2,4-triazolo[3,4-b]benzothiazole monohydrate.
The title structure, C11H9N3S.H2O, contains two crystallographically independent molecules, each consisting of a 1,2,4-triazolo[3,4-b]benzothiazole-fused ring fragment substituted with a cyclopropyl ring, and a water molecule. The geometry of both molecules differs slightly. Both molecules are planar within 0.041 and 0.03 A. The dihedral angle between triazole and the cyclopropyl ring is 60.0(1) and 61.7(1) degrees for molecules A and B, respectively, and the cyclopropyl ring is inclined at an angle of 2.0(1) and 1.2(1) degrees to the benzothiazole moiety for molecules A and B, respectively. The packing of the molecules is stabilized by O-H...N-type hydrogen bonds.
Puviarasan
K
K
Department of Crystallography and Biophysics, University of Madras, Chennai, India.
Govindasamy
L
L
Shanmuga
S
S
Raj
S
S
Velmurugan
D
D
Jayanthi
G
G
Fun
H K
HK
D052160:Benzothiazoles; D003460:Crystallization; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D015394:Molecular Structure; D013844:Thiazoles / Q000138:chemical synthesis / Q000737:chemistry*; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry*
C121085:3-cyclopropyl-1,2,4-triazolo(3,4-b)benzothiazole; D052160:Benzothiazoles; D013844:Thiazoles; D014230:Triazoles