Table 2 Geometric parameters for hydrogen bonds and other intermolecular contacts (Å, º) operating in the crystal structure of FL

From: Comprehensive analysis of florasulam: crystal structure, reactivity, sensitivity, and bioactivity using structural, spectroscopic, and computational approaches

D-H…A

D-H

H/X…A

D…A

D-H/X…A

C12-F2…πa,#

-

3.0889(4)

3.6894(5)

105.72(1)

N5-H5…N4i

0.86

2.19

2.9537(4)

148

C9-H9…O3ii

0.93

2.50

3.3805(5)

159

S1-O1…πiii, a

-

3.2343(4)

3.8716(5)

105.74(1)

S1-O1… πiii, b

-

3.0466(4)

3.9322(5)

118.51(1)

π… πiv, c

-

-

3.7349(5)*

-

  1. i: -x,-y,1-z; ii: 1-x,1-y,1-z; iii: 1-x,-y,1-z; iv: -x,1-y,1-z.
  2. #: Intra.
  3. a: Centroid of C3-N2-N3-C6-N4 triazolo ring.
  4. b: Centroid of C1-N1-C4-N2-C3-C2 pyrimidine ring.
  5. c: Centroid of C7-C8-C9-C10-C11-C12 phenyl ring.
  6. *Cg…Cg perpendicular = 3.6397Å with slippage 0.838 Å.
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