Information card for entry 1504863

Structure parameters

• Formula: C14 H8 Br2 O2
• Calculated formula: C14 H8 Br2 O2
• SMILES: Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1
• Title of publication: Enantioselective synthesis utilizing enantiomorphous organic crystal of achiral benzils as a source of chirality in asymmetric autocatalysis.
• Authors of publication: Kawasaki, Tsuneomi; Harada, Yuuki; Suzuki, Kenta; Tobita, Takayuki; Florini, Nicola; Pályi, Gyula; Soai, Kenso
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 4085 - 4088
• a: 5.9307 ± 0.0012 Å
• b: 26.138 ± 0.006 Å
• c: 3.9251 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No