Information card for entry 7107796

Structure parameters

• Chemical name: 2-Amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
• Formula: C11 H8 Br N3 O3
• Calculated formula: C11 H8 Br N3 O3
• SMILES: Brc1cc2[C@H](C(=C(N)Oc2cc1)C#N)CN(=O)=O
• Title of publication: Highly efficient enantioselective three-component synthesis of 2-amino-4H-chromenes catalysed by chiral tertiary amine-thioureas
• Authors of publication: Gaosheng; Yang; Yang Gaosheng; Chongrong Luo; Xiaolong Mu; Tingting Wang; Xin-Yuan Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5880
• a: 9.397 ± 0.006 Å
• b: 5.142 ± 0.003 Å
• c: 12.852 ± 0.008 Å
• α: 90°
• β: 109.634 ± 0.007°
• γ: 90°
• Cell volume: 584.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No