Information card for entry 4036605

Structure parameters

• Formula: C27 H20 Br2 O3
• Calculated formula: C27 H20 Br2 O3
• SMILES: c1(ccc(cc1)[C@@H]1[C@@H](C)C(=O)C[C@@H](c2ccc(cc2)Br)C21C(=O)c1ccccc1C2=O)Br
• Title of publication: Expanding the Scope of Primary Amine Catalysis: Stereoselective Synthesis of Indanedione-Fused 2,6-Disubstituted trans-Spirocyclohexanones.
• Authors of publication: Madhusudhan Reddy, G.; Ko, Chi-Ting; Hsieh, Kai-Hong; Lee, Chia-Jui; Das, Utpal; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2420 - 2431
• a: 8.1158 ± 0.0003 Å
• b: 8.6369 ± 0.0003 Å
• c: 9.1898 ± 0.0004 Å
• α: 95.53 ± 0.003°
• β: 104.286 ± 0.003°
• γ: 108.675 ± 0.003°
• Cell volume: 580.48 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No