Information card for entry 7242720

Structure parameters

• Formula: C22 H25 N3 O5
• Calculated formula: C22 H25 N3 O5
• 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: 10.945 ± 0.003 Å
• b: 13.203 ± 0.005 Å
• c: 15.214 ± 0.005 Å
• α: 111.931 ± 0.012°
• β: 95.97 ± 0.012°
• γ: 94.038 ± 0.012°
• Cell volume: 2014.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No