Information card for entry 7157571

Structure parameters

• Formula: C23 H21 Br O
• Calculated formula: C23 H21 Br O
• SMILES: Brc1c(oc2/C(=C/c3ccc(cc3)C)CCCc12)c1ccc(C)cc1
• Title of publication: Substrate-oriented selectivity in the Mg-mediated conjugate addition of bromoform to electron-deficient alkenes.
• Authors of publication: Satam, Nishikant; Nemu, Saumyadip; Gururaja, Guddeangadi N.; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5697 - 5707
• a: 5.6626 ± 0.0004 Å
• b: 9.7839 ± 0.0008 Å
• c: 32.396 ± 0.002 Å
• α: 90°
• β: 89.786 ± 0.006°
• γ: 90°
• Cell volume: 1794.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No