Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

Table 2

Geometric parameters (Å, °).

Bonds and angles	X-ray	Modeled
S1-C13	1.721 (4)	1.7997
S1-C17	1.707 (4)	1.8053
O2-C7	1.214 (4)	1.2438
N3-C7	1.369 (5)	1.3731
N3-C17	1.382 (4)	1.3864
N4-C17	1.309 (4)	1.3014
N4-C10	1.379 (5)	1.4034
N5-C16	1.391 (4)	1.3853
N5-C9	1.437 (4)	1.4389
C6-C15	1.355 (5)	1.386
C6-C16	1.397 (5)	1.4087
C7-C9	1.519 (5)	1.5211
C8-C14	1.381 (5)	1.3928
C8-C15	1.384 (5)	1.403
C8-C12	1.508 (5)	1.5147
C10-C13	1.321 (5)	1.3513
C11-C14	1.378 (5)	1.3967
C11-C16	1.385 (5)	1.4023
N3-H3	0.9598	1.0171
N5-H5	0.9600	1.0139
C6-H6	0.9600	1.0861
C9-H9A	0.9599	1.103
C9-H9B	0.9600	1.103
C10-H10	0.9601	1.0787
C11-H11	0.9602	1.0845
C12-H12A	0.9600	1.0946
C12-H12B	0.9600	1.0963
C12-H12C	0.9600	1.0963
C13-H13	0.9600	1.0777
C14-H14	0.9602	1.0865
C15-H15	0.9601	1.0867
C13-S1-C17	87.9 (2)	86.3009
C7-N3-C17	123.7 (3)	125.9603
C17-N4-C10	108.1 (3)	111.3904
C16-N5-C9	121.1 (3)	122.897
C15-C6-C16	120.3 (4)	120.6207
O2-C7-N3	122.8 (4)	122.4876
O2-C7-C9	124.6 (4)	123.1669
N3-C7-C9	112.6 (4)	114.3456
C14-C8-C15	116.2 (4)	117.6113
C14-C8-C12	121.8 (4)	121.8524
C15-C8-C12	121.9 (4)	120.5363
N5-C9-C7	109.7 (3)	108.4
C13-C10-N4	116.7 (4)	115.7669
C14-C11-C16	121.4 (4)	119.8642
C10-C13-S1	110.6 (3)	111.058
C8-C14-C11	121.5 (4)	121.6167
C6-C15-C8	123.3 (4)	121.5706
C11-C16-N5	123.5 (4)	122.0228
C11-C16-C6	117.1 (4)	118.1129
N5-C16-C6	119.4 (4)	119.8642
N4-C17-N3	119.5 (3)	121.0122
N4-C17-S1	116.6 (3)	115.4839
N3-C17-S1	123.9 (3)	123.504
C7-N3-H3	119.5	120.0392
C17-N3-H3	116.8	114.0005
C16-N5-H5	120.7	120.8726
C9-N5-H5	118.2	116.2304
C15-C6-H6	122.1	119.9912
C16-C6-H6	117.5	119.3881
N5-C9-H9A	108.9	119.3881
C7-C9-H9A	110.6	108.6962
N5-C9-H9B	108.2	111.6719
C7-C9-H9B	109.9	108.6961
H9A-C9-H9B	109.5	107.5286
C13-C10-H10	124.8	126.0377
N4-C10-H10	118.4	118.1954
C14-C11-H11	119.2	118.9467
C16-C11-H11	119.4	120.5856
C8-C12-H12A	109.8	110.988
C8-C12-H12B	109.1	110.9831
H12A-C12-H12B	109.5	107.9859
C8-C12-H12C	109.5	110.9833
H12A-C12-H12C	109.5	107.7767
H12B-C12-H12C	109.5	107.9859
C10-C13-H13	129.4	128.4417
S1-C13-H13	120.0	120.5003
C8-C14-H14	119.0	119.5425
C11-C14-H14	119.5	118.8408
C6-C15-H15	117.9	119.1455
C8-C15-H15	118.8	119.2839