Crystallography Open Database

Information card for entry 4120198

4120197 << 4120198 >> 4120199

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Structure parameters

Formula	C16 H13 N O4
Calculated formula	C16 H13 N O4
SMILES	OC(=O)/C(NC(=O)c1ccccc1)=C/c1ccc(O)cc1
Title of publication	A Bacterial Tyrosine Aminomutase Proceeds through Retention or Inversion of Stereochemistry To Catalyze Its Isomerization Reaction
Authors of publication	Udayanga Wanninayake; Kevin D. Walker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11193 - 11204
a	21.9415 ± 0.0003 Å
b	8.3165 ± 0.0001 Å
c	16.4075 ± 0.0002 Å
α	90°
β	117.259 ± 0.001°
γ	90°
Cell volume	2661.49 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0451
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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

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