Information card for entry 4514387

Structure parameters

• Formula: C26 H24 Br N O
• Calculated formula: C26 H24 Br N O
• SMILES: Brc1cc(/C=C/[C@H]2[C@H]([C@@H](C(=O)N(c3ccccc3)c3ccccc3)C)C2)ccc1
• Title of publication: Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation
• Authors of publication: Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1964
• a: 11.693 ± 0.004 Å
• b: 6.314 ± 0.002 Å
• c: 15.57 ± 0.005 Å
• α: 90°
• β: 103.875 ± 0.006°
• γ: 90°
• Cell volume: 1116 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No