Information card for entry 7158814

Structure parameters

• Formula: C20 H15 Cl N2 O2
• Calculated formula: C20 H15 Cl N2 O2
• SMILES: Clc1ccc(c(N(c2ccccc2)C=O)c1)C(=O)Nc1ccccc1
• Title of publication: Catalyst-free highly regioselective hydrated ring-opening and formylation of quinazolinones
• Authors of publication: Yu, Xianglin; Tang, Zhiliang; He, Kun; Li, Weina; Lin, Jun; Jin, Yi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.4409 ± 0.001 Å
• b: 12.1832 ± 0.0016 Å
• c: 19.152 ± 0.003 Å
• α: 90°
• β: 91.399 ± 0.002°
• γ: 90°
• Cell volume: 1735.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1404
• 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