Information card for entry 1568451

Structure parameters

• Chemical name: 1-hydroxy-2-methyl-1H-quinazolin-4-one
• Formula: C9 H8 N2 O2
• Calculated formula: C9 H8 N2 O2
• SMILES: N1(C(=NC(=O)c2ccccc12)C)O
• Title of publication: Simple and scalable electrosynthesis of 1H-1-hydroxy-quinazolin-4-ones
• Authors of publication: Koleda, Olesja; Prenzel, Tobias; Winter, Johannes; Hirohata, Tomoki; de Jesús Gálvez-Vázquez, María; Schollmeyer, Dieter; Inagi, Shinsuke; Suna, Edgars; Waldvogel, Siegfried R.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2669 - 2675
• a: 9.1643 ± 0.0007 Å
• b: 9.1814 ± 0.0007 Å
• c: 10.4783 ± 0.0009 Å
• α: 90°
• β: 115.381 ± 0.006°
• γ: 90°
• Cell volume: 796.56 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No