Information card for entry 7242721

Structure parameters

• Formula: C22 H29 N3 O7
• Calculated formula: C22 H29 N3 O7
• 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: 4.883 ± 0.0001 Å
• b: 15.353 ± 0.0005 Å
• c: 30.034 ± 0.0008 Å
• α: 90°
• β: 93.087 ± 0.001°
• γ: 90°
• Cell volume: 2248.34 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No