Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

Table 1

The selected calculated bond lengths and angles of erlotinib.

Bond	Bond length (Å)	Bonds	Angle (^°)	Bonds	Dihedral angle (^°)
C1–C2	1.204	C2–C3–C8	119.5	C6–C7–N9–C10	−179.3
C2–C3	1.430	C8–C7–N9	124.5	N9–C10–C11–C12	1.071
C3–C4	1.403	N9–C10–N19	120.0	C11–C12–C13–O20	174.9
C4–C5	1.390	N9–C10–C11	118.8	C16–C15–C14–O25	−179.1
C5–C6	1.388	C10–C11–C12	125.8	C13–O20–C21–C22	131.2
C6–C7	1.405	C12–C13–O20	118.5	O20–C21–C22–O23	177.6
C7–C8	1.398	C13–O20–C21	119.2	C21–C22–O23–C24	−175.0
C7–N9	1.407	O20–C21–C22	108.1	C14–O25–C26–C27	−179.6
N9–C10	1.372	C21–C22–O23	107.0	O25–C26–C27–O28	−68.73
C10–C11	1.441	C22–O23–C24	113.0	C26–C27–O28–C29	−176.8
C11–C12	1.414	C15–C14–O25	125.0
C12–C13	1.374	C14–O25–C26	118.9
C13–C14	1.433	O25–C26–C27	108.4
C14–C15	1.378	C26–C27–O28	109.4
C15–C16	1.414	C27–O28–C29	112.8
C16–N17	1.367
N17–C18	1.310
C18–N19	1.351
N19–C10	1.323
C11–C16	1.418
C13–O20	1.364
O20–C21	1.441
C21–C22	1.519
C22–O23	1.418
O23–C24	1.412
C14–O25	1.356
O25–C26	1.428
C26–C27	1.511
C27–O28	1.412
O28–C29	1.414