Information card for entry 1573250

Structure parameters

• Formula: C23 H21 Br2 N O2
• Calculated formula: C23 H21 Br2 N O2
• SMILES: Brc1ccc(C(O[C@@H](C=C)[C@](O)(C)c2ncccc2)c2ccc(Br)cc2)cc1.Brc1ccc(C(O[C@H](C=C)[C@@](O)(C)c2ncccc2)c2ccc(Br)cc2)cc1
• Title of publication: BINAP-CuH-catalysed enantioselective allylation using alkoxyallenes to access 1,2-<i>syn-tert</i>,<i>sec</i>-diols.
• Authors of publication: Navaneetha, N.; Maurya, Sundaram; Behera, Prativa; Jadhav, Sandip B.; Magham, Lakshmi Revati; Nanubolu, Jagadeesh Babu; Roy, Lisa; Chegondi, Rambabu
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 20379 - 20387
• a: 8.759 ± 0.002 Å
• b: 8.907 ± 0.003 Å
• c: 15.126 ± 0.005 Å
• α: 73.632 ± 0.007°
• β: 82 ± 0.011°
• γ: 75.587 ± 0.007°
• Cell volume: 1093.6 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1115
• 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