Information card for entry 4027063

Structure parameters

• Formula: C12 H16 Cl N4 O
• Calculated formula: C12 H15 Cl N4 O
• Title of publication: Synthesis of 2,4-Diaminoquinazolines and Tricyclic Quinazolines by Cascade Reductive Cyclization of Methyl N-Cyano-2-nitrobenzimidates
• Authors of publication: Ping Yin; Nan Liu; Yu-Xing Deng; Yue Chen; Yong Deng; Ling He
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2649 - 2658
• a: 10.4119 ± 0.0004 Å
• b: 12.2748 ± 0.0004 Å
• c: 10.7295 ± 0.0004 Å
• α: 90°
• β: 110.58 ± 0.004°
• γ: 90°
• Cell volume: 1283.76 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No