Information card for entry 1504184

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: O(c1ncc2n3c1cnc3CC(=O)c1ccccc21)C
• Title of publication: Synthesis of substituted imidazo[1,5-a]pyrazines via mono-, di-, and directed remote metalation strategies.
• Authors of publication: Board, Johnathan; Wang, Jian-Xin; Crew, Andrew P.; Jin, Meizhong; Foreman, Kenneth; Mulvihill, Mark J.; Snieckus, Victor
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5118 - 5121
• a: 19.1116 ± 0.0004 Å
• b: 4.165 ± 0.0001 Å
• c: 16.2443 ± 0.0005 Å
• α: 90°
• β: 111.391 ± 0.002°
• γ: 90°
• Cell volume: 1203.97 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No