Crystallography Open Database

Information card for entry 1546050

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Coordinates	1546050.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-difluoro-phenylalanine
Formula	C9 H11 F2 N O3
Calculated formula	C9 H11 F2 N O3
SMILES	O=C([O-])[C@@H]([NH3+])Cc1cc(F)c(F)cc1.O
Title of publication	FDHALO17: Halogen effects on the solid-state packing of phenylalanine derivatives and the resultant gelation properties
Authors of publication	Ramalhete, Susana; Foster, Jamie S.; Green, Hayley R.; Nartowski, Karol P.; Heinrich, Margaux; Martin, Peter; Khimyak, Yaroslav Z.; Lloyd, Gareth O.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	13.1 ± 0.003 Å
b	5.4019 ± 0.0012 Å
c	14.423 ± 0.004 Å
α	90°
β	100.712 ± 0.008°
γ	90°
Cell volume	1002.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196734 (current)	2017-05-18	cif/ Adding structures of 1546049, 1546050, 1546051, 1546052, 1546053 via cif-deposit CGI script.	1546050.cif