Information card for entry 7107555

Structure parameters

• Formula: C11 H9 Br F3 N
• Calculated formula: C11 H9 Br F3 N
• SMILES: Brc1ccc(C2=NCC(C2)C(F)(F)F)cc1
• Title of publication: Catalytic enantioselective synthesis of ?-trifluoromethyl pyrrolines
• Authors of publication: Hiroyuki Kawai; Takashi Kitayama; Etsuko Tokunaga; Takashi Matsumoto; Hiroyasu Sato; Motoo Shiro; Norio Shibata
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4067
• a: 13.2977 ± 0.0011 Å
• b: 5.6489 ± 0.0004 Å
• c: 16.1262 ± 0.0012 Å
• α: 90°
• β: 115.166 ± 0.008°
• γ: 90°
• Cell volume: 1096.38 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No