Information card for entry 7219165

Structure parameters

• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: O=C1c2ccccc2NC(N1)c1cc(N(=O)=O)ccc1
• Title of publication: Organocatalysis by p-sulfonic acid calix[4]arene: a convenient and efficient route to 2,3-dihydroquinazolin-4(1H)-ones in water
• Authors of publication: Hajra, Alakananda; Hashim, Rauzah; Rahman, Matiur; Ling, Irene; Abdullah, Norbani
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.9782 ± 0.0011 Å
• b: 9.8343 ± 0.0008 Å
• c: 11.7533 ± 0.0011 Å
• α: 90°
• β: 109.846 ± 0.01°
• γ: 90°
• Cell volume: 1193.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No