Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Table 4

Selected bond angles and torsion angles for compound 1, a comparison between experimental and theoretical data.

Atoms	Experimental	Calculated
Bond angle
C1–C2–C3	112.9(4)	111.391
C1–C2–C4	125.8(5)	109.523
C4–C2–C3	110.5(4)	111.876
C2–C4–N1	117.7(4)	114.192
C4–N1–C5	126.4(3)	125.221
N1–C5–S1	120.3(3)	123.101
S1–C5–N2	122.4(3)	122.101
N1–C5–N2	117.2(3)	114.798
C5–N2–C6	125.2(3)	129.550
N2–C6–C7	114.4(3)	112.036
C6–C7–C8	113.3(4)	112.558
C6–C7–C9	109.0(4)	112.701
C9–C7–C8	110.9(4)	111.702
Torsion angle
C4–N1–C5–S1	171.91	170.09
S1–C5–N2–C6	0.22	0.91
C5–N1–C4–C2	150.89	149.07
C5–N2–C6–C7	89.97	85.70
N1–C4–C2–C1	43.49	45.76
N1–C4–C2–C3	175.10	173.75
N2–C6–C7–C8	60.57	60.73
N2–C6–C7–C9	175.35	175.26