Information card for entry 7112143

Structure parameters

• Formula: C23 H21 N O2
• Calculated formula: C23 H21 N O2
• SMILES: O=C1N(C(=O)[C@H]2[C@H]3[C@@H]4C(c5ccccc5)[C@@H]4[C@H](C3)[C@@H]12)c1ccc(cc1)C
• Title of publication: Palladium(0)-catalyzed cyclopropanation of benzyl bromides via C(sp3)-H bond activation
• Authors of publication: Jiangang Mao; Shuo-Qing Zhang; Bing-Feng Shi; Weiliang Bao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3692
• a: 13.6924 ± 0.0011 Å
• b: 6.1056 ± 0.0004 Å
• c: 22.1509 ± 0.0018 Å
• α: 90°
• β: 107.958 ± 0.009°
• γ: 90°
• Cell volume: 1761.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No