Information card for entry 4023247

Structure parameters

• Formula: C11 H9 N3 O2
• Calculated formula: C11 H9 N3 O2
• SMILES: c1(ccc(cc1)Cc1cnccn1)N(=O)=O
• Title of publication: An Unusual Reaction of Benzalaminoacetals in Trifluoroacetic Acid: Facile Synthesis of 2-Benzylpyrazines
• Authors of publication: John Kallikat Augustine; Yanjerappa Arthoba Naik; Ashis Baran Mandal; Umesha Kundapur
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1176 - 1179
• a: 4.5573 ± 0.0004 Å
• b: 10.7409 ± 0.0009 Å
• c: 21.1615 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1035.84 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No