Information card for entry 1569832

Structure parameters

• Formula: C38 H28 Br N O4 S
• Calculated formula: C38 H28 Br N O4 S
• SMILES: Brc1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)C(=O)C=C(N(S(=O)(=O)c2ccc(cc2)C)c2c1oc1c2cccc1)c1ccccc1
• Title of publication: Structurally divergent enantioselective synthesis of benzofuran fused azocine derivatives and spiro-cyclopentanone benzofurans enabled by sequential catalysis.
• Authors of publication: Khuntia, Rupkumar; Mahapatra, Sanat Kumar; Roy, Lisa; Chandra Pan, Subhas
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10768 - 10776
• a: 8.8558 ± 0.0007 Å
• b: 17.2619 ± 0.0011 Å
• c: 10.454 ± 0.0008 Å
• α: 90°
• β: 91.877 ± 0.003°
• γ: 90°
• Cell volume: 1597.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No