Information card for entry 1559378

Structure parameters

• Chemical name: 4-bromo-2-isopropylphenol hemi-1,4-diazabicyclo[2.2.2]octane cocrystal
• Formula: C12 H17 Br N O
• Calculated formula: C12 H17 Br N O
• Title of publication: Development of a Green and Sustainable Manufacturing Process for Gefapixant Citrate (MK-7264) Part 2: Development of a Robust Process for Phenol Synthesis
• Authors of publication: Peng, Feng; Humphrey, Guy R.; Maloney, Kevin M.; Lehnherr, Dan; Weisel, Mark; Lévesque, Francois; Naber, John R.; Brunskill, Andrew P. J.; Larpent, Patrick; Zhang, Si-Wei; Lee, Alfred Y.; Arvary, Rebecca A.; Lee, Claire H.; Bishara, Daniel; Narsimhan, Karthik; Sirota, Eric; Whittington, Michael
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 22.5044 ± 0.0008 Å
• b: 8.2479 ± 0.0003 Å
• c: 16.3708 ± 0.0006 Å
• α: 90°
• β: 126.325 ± 0.0011°
• γ: 90°
• Cell volume: 2448.15 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No