Information card for entry 8106670

Structure parameters

• Chemical name: <i>tert</i>-butyl 4-((4-(4-bromo-2-fluorophenylamino) -6-methoxyquinazolin-7-yloxy)methyl)piperidine-1-carboxylate
• Formula: C26 H30 Br F N4 O4
• Calculated formula: C26 H30 Br F N4 O4
• SMILES: Brc1cc(c(cc1)Nc1c2c(cc(c(c2)OC)OCC2CCN(CC2)C(=O)OC(C)(C)C)ncn1)F
• Title of publication: A single crystal study on tert-butyl-4-((4-(4-bromo-2-fluorophenylamino)-6-methoxyquinazolin-7-yloxy)methyl)piperidine-1-carboxylate, C26H30BrFN4O4
• Authors of publication: Wang, Kai; Chen, Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 5
• Pages of publication: 763 - 764
• a: 10.9035 ± 0.0006 Å
• b: 8.0936 ± 0.0006 Å
• c: 29.429 ± 0.002 Å
• α: 90°
• β: 98.136 ± 0.002°
• γ: 90°
• Cell volume: 2570.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No