Information card for entry 7127049

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O(C(=O)C1/C(C(CC=1c1ccccc1)(C#N)C(=O)N)=C\C)CC
• Title of publication: Substrate-controlled, PBu₃-catalyzed annulation of phenacylmalononitriles with allenoates enables tunable access to cyclopentenes.
• Authors of publication: Vaishanv, Narendra Kumar; Chandrasekharan, Sanoop P.; Zaheer, Mohd Khalid; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11054 - 11057
• a: 7.6107 ± 0.0006 Å
• b: 9.6669 ± 0.0008 Å
• c: 11.6421 ± 0.001 Å
• α: 74.194 ± 0.002°
• β: 82.375 ± 0.002°
• γ: 75.798 ± 0.002°
• Cell volume: 796.96 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No