Information card for entry 4028795

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: O(C(=O)C)[C@H](c1c2ccccc2ccc1)C(=C)n1cccn1
• Title of publication: Silver(I)-Catalyzed Reaction between Pyrazole and Propargyl Acetates: Stereoselective Synthesis of the Scorpionate Ligands (E)-Allyl-gem-dipyrazoles (ADPs)
• Authors of publication: M. Bhanuchandra; Malleswara Rao Kuram; Akhila K. Sahoo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11824 - 11834
• a: 7.6054 ± 0.0014 Å
• b: 11.951 ± 0.004 Å
• c: 17.019 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1546.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2406
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No