Information card for entry 4026273

Structure parameters

• Formula: C21 H21 B F2 I N3 O3
• Calculated formula: C21 H8 B F2 I N3 O3
• SMILES: Ic1c(n2c(c1C)C(=c1[n](c(cc1C)C)[B]2(F)F)c1ccc(cc1)[C@@H](O)CN(=O)=O)C
• Title of publication: In Situ Evaluation of Kinetic Resolution Catalysts for Nitroaldol by Rationally Designed Fluorescence Probe
• Authors of publication: Takuya Matsumoto; Yasuteru Urano; Yoshinori Takahashi; Yusuke Mori; Takuya Terai; Tetsuo Nagano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3616 - 3625
• a: 13.7711 ± 0.0004 Å
• b: 11.8146 ± 0.0004 Å
• c: 13.9067 ± 0.0004 Å
• α: 90°
• β: 105.365 ± 0.001°
• γ: 90°
• Cell volume: 2181.75 ± 0.12 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No