Information card for entry 2020510

Structure parameters

• Formula: C28 H33 N3 O8
• Calculated formula: C28 H33 N3 O8
• SMILES: C(#C)c1cccc(c1)Nc1nc[nH+]c2c1cc(OCCOC)c(c2)OCCOC.O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].C#Cc1cccc(c1)Nc1nc[nH+]c2c1cc(OCCOC)c(OCCOC)c2
• 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: 14.2922 ± 0.0018 Å
• b: 27.5 ± 0.003 Å
• c: 7.0784 ± 0.0007 Å
• α: 90°
• β: 90.467 ± 0.007°
• γ: 90°
• Cell volume: 2782 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes