Information card for entry 1502155

Structure parameters

• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C1OC[C@@H](C1=C)[C@H](O)c1c2ccccc2ccc1
• Title of publication: Stereoselective synthesis of β-(hydroxymethylaryl/alkyl)-α-methylene-γ-butyrolactones.
• Authors of publication: Hodgson, David M.; Talbot, Eric P. A.; Clark, Barry P.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2594 - 2597
• a: 10.1029 ± 0.0002 Å
• b: 12.3851 ± 0.0002 Å
• c: 30.521 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3818.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No