Crystallography Open Database

Information card for entry 1559548

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Structure parameters

Formula	C13 H15 Br F N O
Calculated formula	C13 H15 Br F N O
SMILES	Brc1ccc(C(=O)NC2CCC(F)CC2)cc1
Title of publication	Development of a Scalable Synthesis of trans-4-Fluorocyclohexylamine via Directed Hydrogenation
Authors of publication	Leung, Joyce C.; Nguyen, Thach T.; Krawiec, Mariusz; Gao, Donghong A.; Reeves, Jonathan T.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	16.2421 ± 0.0011 Å
b	5.0967 ± 0.0004 Å
c	30.102 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2491.9 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295.15 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
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.	1559548.cif
259240	2020-11-25	cif/ Adding structures of 1559548 via cif-deposit CGI script.	1559548.cif