Crystallography Open Database

Information card for entry 1546049

Preview

Coordinates	1546049.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-chlorophenylalanine
Formula	C9 H12 Cl N O3
Calculated formula	C9 H12 Cl N O3
SMILES	Clc1ccc(C[C@@H]([NH3+])C(=O)[O-])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	13.5539 ± 0.0008 Å
b	5.4096 ± 0.0003 Å
c	15.0157 ± 0.0009 Å
α	90°
β	108.421 ± 0.006°
γ	90°
Cell volume	1044.56 ± 0.11 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0726
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546049.cif
196734	2017-05-18	cif/ Adding structures of 1546049, 1546050, 1546051, 1546052, 1546053 via cif-deposit CGI script.	1546049.cif