Information card for entry 1514272

Structure parameters

• Formula: C15 H15 F N2 O2
• Calculated formula: C15 H15 F N2 O2
• SMILES: Fc1ccc(cc1)[C@H]1[C@](C(=C(C1)C(=O)OC)N)(C#N)C.Fc1ccc(cc1)[C@@H]1[C@@](C(=C(C1)C(=O)OC)N)(C#N)C
• 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: 9.2974 ± 0.0007 Å
• b: 9.5428 ± 0.0006 Å
• c: 15.3051 ± 0.0011 Å
• α: 90°
• β: 90.768 ± 0.002°
• γ: 90°
• Cell volume: 1357.8 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No