Crystallography Open Database

Information card for entry 1559378

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559378.cif
258455	2020-10-18	cif/ Adding structures of 1559378 via cif-deposit CGI script.	1559378.cif