Information card for entry 7154622

Structure parameters

• Chemical name: 6aR,7S,10aS)-2-bromo-7-(4-chlorophenyl)-6a-nitro-7,8,10,10a-tetrahydro-6H-benzo[c]chromen-9(6aH)-one
• Formula: C19 H15 Br Cl N O4
• Calculated formula: C19 H15 Br Cl N O4
• SMILES: Brc1ccc2OC[C@]3(N(=O)=O)[C@H](c2c1)CC(=O)C[C@H]3c1ccc(Cl)cc1
• Title of publication: Enantioselective cascade double Michael addition of 3-nitro-2H-chromenes and acyclic enones: efficient synthesis of functionalized tricyclic chroman derivatives.
• Authors of publication: Li, Jun-Hua; Du, Da-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 9600 - 9609
• a: 10.2089 ± 0.0008 Å
• b: 6.5207 ± 0.0006 Å
• c: 13.9304 ± 0.0011 Å
• α: 90°
• β: 98.383 ± 0.007°
• γ: 90°
• Cell volume: 917.43 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No