Information card for entry 1571942

Structure parameters

• Formula: C31 H24 N2 O
• Calculated formula: C31 H24 N2 O
• SMILES: O1[C@@](c2nc3ccccc3nc2c2c1cccc2)(C/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: Asymmetric catalytic [1,3]- or [3,3]-sigmatropic rearrangement of 3-allyloxy-4<i>H</i>-chromenones and their analogues.
• Authors of publication: Li, Yi; Ning, Lichao; Tang, Qi; Lan, Kexin; Yang, Bingqian; Lin, Qianchi; Feng, Xiaoming; Liu, Xiaohua
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 11005 - 11012
• a: 12.0335 ± 0.0002 Å
• b: 6.213 ± 0.0001 Å
• c: 16.2341 ± 0.0003 Å
• α: 90°
• β: 109.152 ± 0.001°
• γ: 90°
• Cell volume: 1146.55 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No