Information card for entry 4030756

Structure parameters

• Formula: C12 H15 Br N2 O
• Calculated formula: C12 H15 Br N2 O
• SMILES: Brc1ccc([C@@](C(N)=NO)(C)C2CC2)cc1
• Title of publication: Development of an Asymmetric Synthesis of a Chiral Quaternary FLAP Inhibitor.
• Authors of publication: Fandrick, Keith R.; Mulder, Jason A.; Patel, Nitinchandra D.; Gao, Joe; Konrad, Michael; Archer, Elizabeth; Buono, Frederic G.; Duran, Adil; Schmid, Rolf; Daeubler, Juergen; Desrosiers, Jean-Nicolas; Zeng, Xingzhong; Rodriguez, Sonia; Ma, Shengli; Qu, Bo; Li, Zhibin; Fandrick, Daniel R.; Grinberg, Nelu; Lee, Heewon; Bosanac, Todd; Takahashi, Hidenori; Chen, Zhidong; Bartolozzi, Alessandra; Nemoto, Peter; Busacca, Carl A.; Song, Jinhua J.; Yee, Nathan K.; Mahaney, Paige E.; Senanayake, Chris H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1651 - 1660
• a: 9.3644 ± 0.0019 Å
• b: 11.804 ± 0.003 Å
• c: 11.909 ± 0.003 Å
• α: 65.119 ± 0.011°
• β: 89.81 ± 0.012°
• γ: 89.633 ± 0.011°
• Cell volume: 1194.2 ± 0.5 ų
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0878
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No