Information card for entry 2020509

Structure parameters

• Formula: C22 H23 N3 O4
• Calculated formula: C22 H23 N3 O4
• SMILES: O(c1c(OCCOC)cc2c(ncnc2c1)Nc1cccc(C#C)c1)CCOC
• Title of publication: New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation
• Authors of publication: Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 291 - 300
• a: 13.966 ± 0.005 Å
• b: 12.991 ± 0.004 Å
• c: 11.225 ± 0.004 Å
• α: 90°
• β: 100.931 ± 0.016°
• γ: 90°
• Cell volume: 1999.6 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes