Information card for entry 1514271

Structure parameters

• Formula: C15 H15 F N2 O2
• Calculated formula: C15 H15 F N2 O2
• SMILES: Fc1ccc([C@@H]2[C@](C(=C(C(=O)OC)C2)N)(C#N)C)cc1.Fc1ccc([C@H]2[C@@](C(=C(C(=O)OC)C2)N)(C#N)C)cc1
• Title of publication: A Route to Highly Functionalized β-Enaminoesters via a Domino Ring-Opening Cyclization/Decarboxylative Tautomerization Sequence of Donor-Acceptor Cyclopropanes with Substituted Malononitriles.
• Authors of publication: Ghorai, Manas K; Talukdar, Ranadeep; Tiwari, Deo Prakash
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2204 - 2207
• a: 7.055 ± 0.005 Å
• b: 8.528 ± 0.005 Å
• c: 11.612 ± 0.005 Å
• α: 91.367 ± 0.005°
• β: 107.144 ± 0.005°
• γ: 93.909 ± 0.005°
• Cell volume: 665.3 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No