Information card for entry 7240445

Structure parameters

• Formula: C19 H23 N3 O3
• Calculated formula: C19 H23 N3 O3
• SMILES: [O-]C(=O)CCC1=[NH+]c2c(C(N1CC#C)C(=O)NC(C)(C)C)cccc2
• Title of publication: Sustainability by design: automated nanoscale 2,3,4-trisubstituted quinazoline diversity
• Authors of publication: Hadian, Mojgan; Shaabani, Shabnam; Patil, Pravin; Shishkina, Svitlana V.; Böltz, Harry; Dömling, Alexander
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 2459 - 2467
• a: 11.864 ± 0.003 Å
• b: 11.162 ± 0.003 Å
• c: 13.889 ± 0.005 Å
• α: 90°
• β: 99.31 ± 0.03°
• γ: 90°
• Cell volume: 1815 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2181
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No