Information card for entry 7213364

Structure parameters

• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• SMILES: c1(ccccc1)[C@@H](C(=O)OC)[C@H](c1ccccc1)C(=O)OC
• Title of publication: The thionophosphate‒thiolophosphate † photoisomerization proceeds predominantly through a non-chain radical pathway. Synthetically viable benzylation of tetrahydrofuran, propan-2-ol and olefins ‡
• Authors of publication: Yadav, Veejendra K.; Balamurugan, Rengarajan; Parvez, Masood; Yamdagni, Raghav
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 323
• a: 5.845 ± 0.005 Å
• b: 17.134 ± 0.004 Å
• c: 7.935 ± 0.007 Å
• α: 90°
• β: 107.54 ± 0.06°
• γ: 90°
• Cell volume: 757.7 ± 1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0759
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0507
• Goodness-of-fit parameter for all reflections: 3.334
• Goodness-of-fit parameter for significantly intense reflections: 3.334
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No