Information card for entry 2218289

Structure parameters

• Chemical name: Erlotinib hydrochloride
• Formula: C22 H24 Cl N3 O4
• Calculated formula: C22 H24 Cl N3 O4
• SMILES: [Cl-].O(c1c(OCCOC)cc2c(nc[nH+]c2c1)Nc1cccc(c1)C#C)CCOC
• Title of publication: Erlotinib hydrochloride: an anticancer agent
• Authors of publication: Selvanayagam, S.; Sridhar, B.; Ravikumar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o931
• a: 14.5351 ± 0.0015 Å
• b: 18.4863 ± 0.0019 Å
• c: 8.1222 ± 0.0008 Å
• α: 90°
• β: 102.966 ± 0.002°
• γ: 90°
• Cell volume: 2126.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes