Information card for entry 7122498

Structure parameters

• Common name: methyl (3R,4S)-4-(2-oxo-2-phenylethyl)-3-phenylisochromane-3-carboxylate
• Chemical name: methyl (3R,4S)-4-(2-oxo-2-phenylethyl)-3-phenylisochromane-3-carboxylate
• Formula: C25 H22 O4
• Calculated formula: C25 H22 O4
• Title of publication: Diastereoselective synthesis of isochromans via the Cu(ii)-catalysed intramolecular Michael-type trapping of oxonium ylides.
• Authors of publication: Alavala, Gopi Krishna Reddy; Sajjad, Farrukh; Shi, Taoda; Kang, Zhenghui; Ma, Mingliang; Xing, Dong; Hu, Wenhao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 89
• Pages of publication: 12650 - 12653
• a: 15.6081 ± 0.0006 Å
• b: 6.1955 ± 0.0002 Å
• c: 21.7106 ± 0.0008 Å
• α: 90°
• β: 107.33 ± 0.004°
• γ: 90°
• Cell volume: 2004.11 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No