Information card for entry 7240444

Structure parameters

• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: O=Cc1c(NC(=O)COCC(=O)O)cccc1
• 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: 20.486 ± 0.002 Å
• b: 3.9298 ± 0.0004 Å
• c: 13.6374 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.89 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No