Information card for entry 7119192

Structure parameters

• Formula: C19 H17 Br N4 O2
• Calculated formula: C19 H17 Br N4 O2
• SMILES: Brc1ccc(c2nnn(n2)C[C@H](C(=C)C(=O)OC)c2ccccc2)cc1
• Title of publication: Synthesis of chiral (tetrazolyl)methyl-containing acrylates via silicon-induced organocatalytic kinetic resolution of Morita-Baylis-Hillman fluorides.
• Authors of publication: Nishimine, Takayuki; Taira, Hiromi; Mori, Satoru; Matsubara, Okiya; Tokunaga, Etsuko; Akiyama, Hidehiko; Soloshonok, Vadim A.; Shibata, Norio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1128 - 1131
• a: 22.9684 ± 0.0011 Å
• b: 6.4549 ± 0.0003 Å
• c: 12.7545 ± 0.0006 Å
• α: 90°
• β: 105.422 ± 0.0012°
• γ: 90°
• Cell volume: 1822.88 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No