Information card for entry 7242719

Structure parameters

• Formula: C22 H23 N3 O4
• Calculated formula: C22 H23 N3 O4
• Title of publication: Polymorphs and hydrates of the anticancer drug erlotinib: X-ray crystallography, phase transition and biopharmaceutical studies
• Authors of publication: Thorat, Shridhar H.; George, Christy P.; Shaligram, Parth S.; P. R., Suresha; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 3961 - 3974
• a: 13.9641 ± 0.0006 Å
• b: 13.0136 ± 0.0005 Å
• c: 11.2102 ± 0.0005 Å
• α: 90°
• β: 101.341 ± 0.001°
• γ: 90°
• Cell volume: 1997.38 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1363
• 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: No