Information card for entry 1547784

Structure parameters

• Formula: C20 H15 Br N2 O2
• Calculated formula: C20 H15 Br N2 O2
• SMILES: Brc1ccc(C(=O)C[C@H]2O[C@@H](C(C#N)(C#N)C)c3ccccc23)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: 6.1589 ± 0.0006 Å
• b: 7.3312 ± 0.0008 Å
• c: 38.746 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1749.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No