Information card for entry 7160449

Structure parameters

• Formula: C15 H10 O4
• Calculated formula: C15 H10 O4
• Title of publication: Access to chiral phthalidyl ester prodrugs <i>via</i> an isothiourea-catalyzed dynamic kinetic resolution reaction.
• Authors of publication: Cai, Hui; Song, Chaoyang; Ling, Dan; Deng, Youlin; Jin, Zhichao; Li, Tingting
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3680 - 3688
• a: 4.0759 ± 0.0002 Å
• b: 7.1675 ± 0.0004 Å
• c: 10.487 ± 0.0006 Å
• α: 96.968 ± 0.003°
• β: 93.261 ± 0.003°
• γ: 91.06 ± 0.003°
• Cell volume: 303.51 ± 0.03 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No