Information card for entry 1554300

Structure parameters

• Chemical name: ZHY8126
• Formula: C22 H18 O
• Calculated formula: C22 H18 O
• SMILES: O=C1C[C@H](C(=C1C)c1ccccc1)c1ccc2c(c1)cccc2
• Title of publication: Nickel-catalyzed enantioselective sequential Nazarov cyclization/decarboxylation
• Authors of publication: Zhang, Heyi; Lu, Zhan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1763
• a: 6.96436 ± 0.00013 Å
• b: 7.91974 ± 0.00013 Å
• c: 15.2392 ± 0.0003 Å
• α: 90°
• β: 92.2266 ± 0.0016°
• γ: 90°
• Cell volume: 839.9 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.041
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No