Information card for entry 4030930

Structure parameters

• Formula: C23 H16 O
• Calculated formula: C23 H16 O
• SMILES: c12ccccc1C(=C[C@@H](C#Cc1ccccc1)O2)c1ccccc1
• Title of publication: Enantioselective Copper-Catalyzed Alkynylation of Benzopyranyl Oxocarbenium Ions
• Authors of publication: Srinivas, Harathi D.; Maity, Prantik; Yap, Glenn P. A.; Watson, Mary P.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2015
• Pages of publication: 150407082540000
• a: 9.0936 ± 0.0002 Å
• b: 7.4943 ± 0.0001 Å
• c: 11.9251 ± 0.0002 Å
• α: 90°
• β: 95.444 ± 0.001°
• γ: 90°
• Cell volume: 809.03 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0264
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No