Information card for entry 7159709

Structure parameters

• Chemical name: (S)-3-[(R)-Bromo(4-methylphenyl)methyl]isobenzofuran-1(3H)-one
• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• Title of publication: 5-<i>exo</i>-Selective asymmetric bromolactonization of stilbenecarboxylic acids catalyzed by phenol-bearing chiral thiourea.
• Authors of publication: Sugano, Masayuki; Inokuma, Tsubasa; Yamaoka, Yousuke; Yamada, Ken-Ichi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 1765 - 1769
• a: 8.6773 ± 0.0001 Å
• b: 8.6773 ± 0.0001 Å
• c: 17.892 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.19 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No