Crystallography Open Database

Information card for entry 1546051

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Structure parameters

Chemical name	4-bromophenylalanine
Formula	C9 H12 Br N O3
Calculated formula	C9 H12 Br N O3
SMILES	Brc1ccc(C[C@@H](C(=O)[O-])[NH3+])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	6.3036 ± 0.0004 Å
b	5.3042 ± 0.0003 Å
c	15.9161 ± 0.0009 Å
α	90°
β	97.947 ± 0.003°
γ	90°
Cell volume	527.05 ± 0.05 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	0.0206
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.0392
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546051.cif
196734	2017-05-18	cif/ Adding structures of 1546049, 1546050, 1546051, 1546052, 1546053 via cif-deposit CGI script.	1546051.cif