Information card for entry 4029708

Structure parameters

• Formula: C25 H27 Br N2 O7
• Calculated formula: C25 H27 Br N2 O7
• SMILES: Brc1ccc2O[C@H]([C@H](N(=O)=O)[C@@H](c3c4c([nH]c3)cccc4)c2c1)CC(=O)OCC.O(C(=O)C)CC
• Title of publication: Catalytic asymmetric tandem Friedel-Crafts alkylation/Michael addition reaction for the synthesis of highly functionalized chromans.
• Authors of publication: Peng, Jiahuan; Du, Da-Ming
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 1210 - 1216
• a: 8.604 ± 0.002 Å
• b: 29.351 ± 0.008 Å
• c: 9.698 ± 0.003 Å
• α: 90°
• β: 90.108 ± 0.004°
• γ: 90°
• Cell volume: 2449.1 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No