Information card for entry 1508584

Structure parameters

• Formula: C17 H13 N3 O3
• Calculated formula: C17 H13 N3 O3
• Title of publication: Highly enantioselective conjugate addition of malononitrile to 2-enoylpyridines with bifunctional organocatalyst.
• Authors of publication: Molleti, Nagaraju; Rana, Nirmal K.; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4322 - 4325
• a: 11.859 ± 0.005 Å
• b: 5.765 ± 0.005 Å
• c: 12.062 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.121 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 803.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No