Information card for entry 4030110

Structure parameters

• Formula: C21 H17 N3 O2
• Calculated formula: C21 H17 N3 O2
• SMILES: Cc1cc(c2ccccc2)n(/C=C\CN2C(=O)c3ccccc3C2=O)n1
• Title of publication: Structure-Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation.
• Authors of publication: Das, Uttam Kumar; Mandal, Subhajit; Anoop, Anakuthil; Bhattacharjee, Manish
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 9979
• a: 18.321 ± 0.01 Å
• b: 7.322 ± 0.004 Å
• c: 14.433 ± 0.008 Å
• α: 90°
• β: 109.457 ± 0.017°
• γ: 90°
• Cell volume: 1825.6 ± 1.7 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: 0.2009
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No