Information card for entry 1547785

Structure parameters

• Formula: C25 H16 Br F N2 O2
• Calculated formula: C25 H16 Br F N2 O2
• SMILES: Brc1ccc(C(=O)[C@H]2[C@H](C(c3ccc(F)cc3)(C#N)C#N)c3ccccc3[C@H]2O)cc1.Brc1ccc(C(=O)[C@@H]2[C@@H](C(c3ccc(F)cc3)(C#N)C#N)c3ccccc3[C@@H]2O)cc1
• Title of publication: Switchable Chemoselectivity for Organocatalytic, Asymmetric Malononitrile Addition to ortho-Formyl Chalcones.
• Authors of publication: Maity, Sanjay; Saha, Mithu; Hazra, Gurupada; Ghorai, Prasanta
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5872 - 5875
• a: 12.7986 ± 0.001 Å
• b: 16.9506 ± 0.0016 Å
• c: 10.2527 ± 0.001 Å
• α: 90°
• β: 108.443 ± 0.003°
• γ: 90°
• Cell volume: 2110 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No