Information card for entry 7109724

Structure parameters

• Formula: C16 H15 F N2 O4
• Calculated formula: C16 H15 F N2 O4
• SMILES: Fc1ccc(cc1)C1CC(C(=C1C#N)N)(C(=O)OC)C(=O)OC
• Title of publication: An efficient synthetic route to carbocyclic enaminonitriles via Lewis acid catalysed domino-ring-opening-cyclisation (DROC) of donor-acceptor cyclopropanes with malononitrile
• Authors of publication: Manas K. Ghorai; Ranadeep Talukdar; Deo Prakash Tiwari
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8205
• a: 8.06 ± 0.005 Å
• b: 10.05 ± 0.005 Å
• c: 10.085 ± 0.005 Å
• α: 96.045 ± 0.005°
• β: 103.961 ± 0.005°
• γ: 99.238 ± 0.005°
• Cell volume: 773.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No