Information card for entry 1504101

Structure parameters

• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: n1nc(nc(c1C(=O)OC)C)c1ccccc1
• Title of publication: A concise route to pyridines from hydrazides by metal carbene N-H insertion, 1,2,4-triazine formation, and Diels-Alder reaction.
• Authors of publication: Shi, Baolu; Lewis, William; Campbell, Ian B.; Moody, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3686 - 3688
• a: 7.5084 ± 0.0008 Å
• b: 8.3001 ± 0.0009 Å
• c: 17.5331 ± 0.0019 Å
• α: 90°
• β: 92.508 ± 0.002°
• γ: 90°
• Cell volume: 1091.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No