Information card for entry 4031953

Structure parameters

• Formula: C16 H15 N5 O
• Calculated formula: C16 H15 N5 O
• SMILES: O=c1nc(n(c2c1cccc2)Cc1ccccc1)N=C(N)N
• Title of publication: Synthesis of 2-Aminoquinazolinones via Carbonylative Coupling of ortho-Iodoanilines and Cyanamide.
• Authors of publication: Åkerbladh, Linda; Odell, Luke R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2966 - 2973
• a: 13.9053 ± 0.0007 Å
• b: 6.1919 ± 0.0003 Å
• c: 16.7754 ± 0.0011 Å
• α: 90°
• β: 99.909 ± 0.002°
• γ: 90°
• Cell volume: 1422.82 ± 0.14 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.1721
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No