Information card for entry 7216461

Structure parameters

• Chemical name: 3-(4-bromophenyl)-2-cyano-6,6-dimethyl-4-oxo- 2,3,4,5,6,7-hexahydro-1-benzofuran-2-carboxamide
• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O1C2=C([C@H](c3ccccc3)[C@]1(C(=O)N)C#N)C(=O)CC(C2)(C)C.O1C2=C([C@@H](c3ccccc3)[C@@]1(C(=O)N)C#N)C(=O)CC(C2)(C)C
• Title of publication: Group-assisted purification (GAP) chemistry for dihydrofurans: water as a medium for catalyst free synthesis in a one pot four component reaction
• Authors of publication: Chennapuram, Madhu; Emmadi, Narender Reddy; Bingi, Chiranjeevi; Nanubolu, Jagadeesh Babu; Atmakur, Krishnaiah
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 3237
• a: 11.2762 ± 0.0007 Å
• b: 13.0441 ± 0.0008 Å
• c: 12.5041 ± 0.0007 Å
• α: 90°
• β: 112.669 ± 0.001°
• γ: 90°
• Cell volume: 1697.12 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No