Information card for entry 4026884

Structure parameters

• Formula: C19 H11 Br N2 O3
• Calculated formula: C19 H11 Br N2 O3
• SMILES: Brc1cc(ccc1)C1C(=C(N)Oc2c1c(=O)oc1c2cccc1)C#N
• Title of publication: One-Pot Enantioselective Synthesis of Functionalized Pyranocoumarins and 2-Amino-4H-chromenes: Discovery of a Type of Potent Antibacterial Agent
• Authors of publication: Gen Zhang; Yaohu Zhang; Jiexi Yan; Ru Chen; Shoulei Wang; Yunxia Ma; Rui Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 878 - 888
• a: 8.009 ± 0.014 Å
• b: 11.045 ± 0.019 Å
• c: 11.59 ± 0.02 Å
• α: 113.247 ± 0.018°
• β: 105.854 ± 0.018°
• γ: 97.89 ± 0.018°
• Cell volume: 871 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No