Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Table 3

Selected molecular parameters of C₁₅H₁₀N₂O₃.

	XRD	DFT	HF
Bond lengths (Å)
N1-N2	1.381()	1.3716	1.359
C8-N1	1.397()	1.4184	1.3968
C7-N1	1.402()	1.4184	1.3973
C9-O3	1.225()	1.2201	1.194
C9-N2	1.354()	1.3971	1.3799
C7-O1	1.195()	1.2101	1.1838
C5-C6	1.371()	1.3888	1.3785
C1-C6	1.379()	1.3995	1.383
C6-C7	1.486()	1.4913	1.4912
C10-C11	1.374()	1.4038	1.3912
C10-C15	1.389()	1.4028	1.3912
C9-C10	1.486()	1.4955	1.4949
C1-C2	1.382()	1.389	1.3787
C1-C8	1.480()	1.4889	1.4889
C8-O2	1.202()	1.2117	1.1854
C4-C5	1.385()	1.4019	1.3913
C2-C3	1.388()	1.4019	1.3912
C3-C4	1.367()	1.4024	1.3923
C12-C13	1.373()	1.3976	1.3866
Bond angle (°)
N2-N1-C8	123.27()	122.915	122.7014
N2-N1-C7	123.00()	122.5233	122.2112
C8-N1-C7	113.62()	112.7771	113.1504
C9-N2-N1	119.45()	118.2369	117.9273
C5-C6-C1	121.4()	121.4357	121.6391
O1-C7-N1	125.0()	125.6323	125.962
O1-C7-C6	131.0()	129.8207	129.4085
N1-C7-C6	104.01()	104.542	104.6243
O3-C9-N2	121.3()	121.3245	121.529
O3-C9-C10	123.18()	123.7278	123.3337
N2-C9-C10	115.51()	114.9366	115.1286
C6-C1-C8	108.91()	108.7184	108.4288
O2-C8-N1	125.0()	124.8665	125.1344
O2-C8-C1	130.6()	130.2991	129.9333
N1-C8-C1	104.45()	104.8099	104.9055
Torsion angle (°)
C8-N1-N2-C9	−91.2()	−74.3417	−72.6382
C7-N1-N2-C9	84.7()	89.3365	90.4325
O1-C7-N1-N2	3.4()	11.5618	11.8452
O1-C7-N1-C8	179.7()	176.7365	176.3893
C6-C7-N1-N2	−176.97()	−169.1879	−168.9236
O3-C9-N2-N1	0.5()	−6.5549	−6.4589
C10-C9-N2-N1	179.68()	174.6203	174.5823
O2-C8-N1-N2	−1.6()	−12.4385	−12.8859
O2-C8-N1-C7	−177.9()	−177.5464	−177.3435
C1-C8-N1-N2	177.86()	169.2046	168.8411