Information card for entry 4022182

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=C1N2N(C(=C1)C)C(=CC2=O)c1ccccc1
• 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: 9.1659 ± 0.0016 Å
• b: 7.0239 ± 0.0013 Å
• c: 17.433 ± 0.003 Å
• α: 90°
• β: 103.287 ± 0.003°
• γ: 90°
• Cell volume: 1092.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No