Information card for entry 4032203

Structure parameters

• Formula: C24 H19 Br O3
• Calculated formula: C24 H19 Br O3
• SMILES: Brc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@]2(C(=O)OC)c2ccccc2)cc1.Brc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@]2(C(=O)OC)c2ccccc2)cc1
• Title of publication: Dialkyl Phosphite-Initiated Cyclopropanation of α,β-Unsaturated Ketones Using α-Ketoesters or Isatin Derivatives.
• Authors of publication: Yin, Deng; Liu, Hui; Lu, Chong-Dao; Xu, Yan-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 3252 - 3261
• a: 6.927 ± 0.006 Å
• b: 11.029 ± 0.01 Å
• c: 14.424 ± 0.013 Å
• α: 83.271 ± 0.012°
• β: 82.416 ± 0.011°
• γ: 72.366 ± 0.011°
• Cell volume: 1037.5 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No