Information card for entry 1555939

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O1[C@@](CC2=CC(=O)C[C@H]2C1)(C)c1ccccc1
• Title of publication: Divergent Synthesis and Real-Time Biological Annotation of Optically Active Tetrahydrocyclopenta[c]pyranone Derivatives.
• Authors of publication: Nelson, Jr, Shawn D; Wawer, Mathias J.; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6280 - 6283
• a: 9.2014 ± 0.0003 Å
• b: 10.8506 ± 0.0003 Å
• c: 12.1 ± 0.0004 Å
• α: 90°
• β: 91.8595 ± 0.0009°
• γ: 90°
• Cell volume: 1207.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No