Information card for entry 1546792

Structure parameters

• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O=C(N(c1ncccn1)C)c1ccc(cc1)C
• Title of publication: N-Methylamino Pyrimidyl Amides (MAPA): Highly Reactive, Electronically-Activated Amides in Catalytic N-C(O) Cleavage.
• Authors of publication: Meng, Guangrong; Lalancette, Roger; Szostak, Roman; Szostak, Michal
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4656 - 4659
• a: 6.0966 ± 0.0016 Å
• b: 8.7275 ± 0.0019 Å
• c: 11.867 ± 0.004 Å
• α: 98.93 ± 0.02°
• β: 102.72 ± 0.03°
• γ: 107.148 ± 0.017°
• Cell volume: 571.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No