Information card for entry 7056439

Structure parameters

• Chemical name: (E)-2-cyano-3-phenylacrylamide
• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: O=C(C(=C\c1ccccc1)\C#N)N
• Title of publication: An efficient catalyst-free one-pot synthesis of primary amides from aldehydes of Baylis-Hillman Reaction
• Authors of publication: Narendar Reddy, Thatikonda; raktani, bikshapathi; Perla, Ramesh; Ravinder, Mettu; Vaidya, Jayathirtha Rao; Nanubolu, Jagadeesh Babu
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 10.498 ± 0.002 Å
• b: 11.412 ± 0.003 Å
• c: 17.061 ± 0.003 Å
• α: 90°
• β: 114.079 ± 0.01°
• γ: 90°
• Cell volume: 1866.1 ± 0.7 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: 0.1121
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No