Information card for entry 4022181

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=c1n2nc(cc2oc(c1)c1ccccc1)C
• Title of publication: Tautomerism-Dependent Ring Construction of N-Heterocyclic Compounds from the Reactions of 1-Alkynyl Fischer Carbene Complexes and Substituted Pyrazolinones
• Authors of publication: Zhaoyan Zheng; Zhengkun Yu; Ning Luo; Xiuwen Han
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9695 - 9700
• a: 8.1744 ± 0.001 Å
• b: 11.2178 ± 0.0013 Å
• c: 12.2979 ± 0.0015 Å
• α: 89.906 ± 0.002°
• β: 75.338 ± 0.002°
• γ: 86.599 ± 0.002°
• Cell volume: 1089 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No