Information card for entry 7159338

Structure parameters

• Formula: C31 H21 Br O3
• Calculated formula: C31 H21 Br O3
• SMILES: Brc1c(cccc1)[C@H]1[C@@]2(Oc3ccccc3C2=O)[C@@H](c2ccccc2)[C@@H]2c3c(C(=O)[C@H]12)cccc3.Brc1c(cccc1)[C@@H]1[C@]2(Oc3ccccc3C2=O)[C@H](c2ccccc2)[C@H]2c3c(C(=O)[C@@H]12)cccc3
• 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: 12.3698 ± 0.0005 Å
• b: 17.4754 ± 0.0008 Å
• c: 12.4146 ± 0.0005 Å
• α: 90°
• β: 117.668 ± 0.002°
• γ: 90°
• Cell volume: 2376.76 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No