Information card for entry 2020513

Structure parameters

• Formula: C23 H27 N5 O5
• Calculated formula: C23 H27 N5 O5
• SMILES: C(=O)(N)N.C(#C)c1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
• 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: 21.6051 ± 0.0016 Å
• b: 23.7024 ± 0.0018 Å
• c: 8.9076 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4561.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes