Information card for entry 7109146

Structure parameters

• Formula: C27 H20 Br N O2
• Calculated formula: C27 H20 Br N O2
• SMILES: Brc1c([C@@H]2Oc3c(C(=O)\C2=C/NCc2cccc4c2cccc4)cccc3)cccc1
• Title of publication: Enantioselective tandem reaction of chromone-derived Morita-Baylis-Hillman carbonates with benzylamines catalyzed by a trifunctional organocatalyst: the synthesis of chiral 3-aminomethylene-flavanones
• Authors of publication: Neng-jun Zhong; Li Liu; Dong Wang; Yong-Jun Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3697
• a: 7.419 ± 0.003 Å
• b: 32.757 ± 0.007 Å
• c: 8.541 ± 0.003 Å
• α: 90°
• β: 99.572 ± 0.004°
• γ: 90°
• Cell volume: 2046.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1085
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No