Information card for entry 4036608

Structure parameters

• Formula: C28 H23 Br O4
• Calculated formula: C28 H23 Br O4
• SMILES: c1(ccc(cc1)[C@H]1C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)CC2(C1)OCCO2)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: 10.1259 ± 0.0002 Å
• b: 21.6147 ± 0.0004 Å
• c: 11.8647 ± 0.0003 Å
• α: 90°
• β: 112.394 ± 0.002°
• γ: 90°
• Cell volume: 2400.97 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0832
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No