Information card for entry 7117157

Structure parameters

• Chemical name: (1S, 2S)-[1,1':3',1''-Terphenyl]-2'-yl 2-(4-bromophenyl)cyclobutanecarboxylate
• Formula: C29 H23 Br O2
• Calculated formula: C29 H23 Br O2
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)Oc3c(cccc3c3ccccc3)c3ccccc3)CC2)cc1.Brc1ccc([C@H]2[C@H](C(=O)Oc3c(cccc3c3ccccc3)c3ccccc3)CC2)cc1
• Title of publication: Synthesis of chiral cyclobutanes via rhodium/diene-catalyzed asymmetric 1,4-addition: a dramatic ligand effect on the diastereoselectivity
• Authors of publication: Ya-Jing Chen; Tian-Jiao Hu; Chen-Guo Feng; Guo-Qiang Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8773
• a: 9.845 ± 0.002 Å
• b: 10.37 ± 0.002 Å
• c: 12.763 ± 0.003 Å
• α: 89.509 ± 0.005°
• β: 70.585 ± 0.005°
• γ: 71.497 ± 0.005°
• Cell volume: 1158.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No