Journal of Spectroscopy / 2019 / Article / Tab 1

Research Article

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

Table 1

The selected calculated bond lengths and angles of erlotinib.

BondBond length (Å)BondsAngle (°)BondsDihedral angle (°)

C1–C21.204C2–C3–C8119.5C6–C7–N9–C10−179.3
C2–C31.430C8–C7–N9124.5N9–C10–C11–C121.071
C3–C41.403N9–C10–N19120.0C11–C12–C13–O20174.9
C4–C51.390N9–C10–C11118.8C16–C15–C14–O25−179.1
C5–C61.388C10–C11–C12125.8C13–O20–C21–C22131.2
C6–C71.405C12–C13–O20118.5O20–C21–C22–O23177.6
C7–C81.398C13–O20–C21119.2C21–C22–O23–C24−175.0
C7–N91.407O20–C21–C22108.1C14–O25–C26–C27−179.6
N9–C101.372C21–C22–O23107.0O25–C26–C27–O28−68.73
C10–C111.441C22–O23–C24113.0C26–C27–O28–C29−176.8
C11–C121.414C15–C14–O25125.0
C12–C131.374C14–O25–C26118.9
C13–C141.433O25–C26–C27108.4
C14–C151.378C26–C27–O28109.4
C15–C161.414C27–O28–C29112.8
C16–N171.367
N17–C181.310
C18–N191.351
N19–C101.323
C11–C161.418
C13–O201.364
O20–C211.441
C21–C221.519
C22–O231.418
O23–C241.412
C14–O251.356
O25–C261.428
C26–C271.511
C27–O281.412
O28–C291.414

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