Information card for entry 4025225

Structure parameters

• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: c12ccccc1N1CCCC1(C)NC2=O
• Title of publication: Gold- and Platinum-Catalyzed Formal Markownikoff's Double Hydroamination of Alkynes: A Rapid Access to Tetrahydroquinazolinones and Angularly-Fused Analogues Thereof
• Authors of publication: Nitin T. Patil; Rahul D. Kavthe; Vivek S. Raut; Valmik S. Shinde; Balasubramanian Sridhar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1277 - 1280
• a: 7.0615 ± 0.0006 Å
• b: 10.5166 ± 0.0009 Å
• c: 15.2154 ± 0.0014 Å
• α: 87.908 ± 0.002°
• β: 78.661 ± 0.002°
• γ: 72.122 ± 0.001°
• Cell volume: 1054.04 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No