Information card for entry 7124887

Structure parameters

• Formula: C13 H11 Cl N4 O
• Calculated formula: C13 H11 Cl N4 O
• Title of publication: An efficient construction of N,N-bicyclic pyrazolidinones comprising enaminonitriles via asymmetric [3+2] cycloaddition.
• Authors of publication: Vishwanath, Manjunatha; Sivamuthuraman, Koilpitchai; Kesavan, Venkitasamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 83
• Pages of publication: 12314 - 12317
• a: 6.1447 ± 0.0004 Å
• b: 8.6445 ± 0.0006 Å
• c: 12.6178 ± 0.0009 Å
• α: 90°
• β: 101.032 ± 0.003°
• γ: 90°
• Cell volume: 657.84 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No