Information card for entry 1546374

Structure parameters

• Formula: C31 H28 Br2 O3
• Calculated formula: C31 H28 Br2 O3
• SMILES: Brc1ccc([C@H](O)[C@@H](Cc2ccccc2)C(=O)[C@@H]([C@@H](O)c2ccc(Br)cc2)Cc2ccccc2)cc1
• Title of publication: Sequential Catalysis of Phosphine Oxide for Stereoselective Synthesis of Stereopentads.
• Authors of publication: Kotani, Shunsuke; Kai, Kosuke; Sugiura, Masaharu; Nakajima, Makoto
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3672 - 3675
• a: 10.1299 ± 0.001 Å
• b: 8.6369 ± 0.0008 Å
• c: 15.8434 ± 0.0015 Å
• α: 90°
• β: 93.226 ± 0.002°
• γ: 90°
• Cell volume: 1384 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1028
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No