Information card for entry 7159339

Structure parameters

• Common name: hd_fjy21
• Formula: C25 H19 Cl O2
• Calculated formula: C25 H19 Cl O2
• SMILES: Clc1ccc([C@@H]2[C@H]([C@H](c3ccccc3)[C@@H]3[C@H]2C(=O)c2ccccc32)C=O)cc1.Clc1ccc([C@H]2[C@@H]([C@@H](c3ccccc3)[C@H]3[C@@H]2C(=O)c2ccccc32)C=O)cc1
• Title of publication: A regioselective [3 + 2] cycloaddition reaction of 2-benzylidene-1-indenones with functional olefins to access indanone-fused 2D/3D skeletons.
• Authors of publication: Deng, Yi-Hang; Zhang, Chuan-Bao; Sun, Jun-Jie; Xu, Wen-Li; Fu, Ji-Ya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4388 - 4392
• a: 22.4516 ± 0.0005 Å
• b: 22.4516 ± 0.0005 Å
• c: 7.6085 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3835.25 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No