Information card for entry 4032202

Structure parameters

• Formula: C30 H21 Br F N O2
• Calculated formula: C30 H21 Br F N O2
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]21c1cc(F)ccc1N(Cc1ccccc1)C2=O.Brc1ccc(cc1)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]21c1cc(F)ccc1N(Cc1ccccc1)C2=O
• 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: 9.8413 ± 0.0018 Å
• b: 10.0342 ± 0.0018 Å
• c: 13.628 ± 0.003 Å
• α: 93.941 ± 0.002°
• β: 107.147 ± 0.002°
• γ: 108.694 ± 0.002°
• Cell volume: 1198.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No