Information card for entry 7107795

Structure parameters

• Chemical name: Ethyl 2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carboxylate
• Formula: C13 H13 Br N2 O5
• Calculated formula: C13 H13 Br N2 O5
• SMILES: Brc1cc2c(OC(=C([C@H]2CN(=O)=O)C(=O)OCC)N)cc1
• 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: 5.413 ± 0.002 Å
• b: 17.675 ± 0.007 Å
• c: 7.539 ± 0.003 Å
• α: 90°
• β: 96.083 ± 0.005°
• γ: 90°
• Cell volume: 717.2 ± 0.5 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: 0.0736
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No