Crystallography Open Database

Information card for entry 2238843

Preview

Coordinates	2238843.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
Chemical name	4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
Formula	C12 H12 F N O3
Calculated formula	C12 H12 F N O3
SMILES	O=C(CC(=C)C(=O)O)Nc1ccc(c(c1)F)C
Title of publication	4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid
Authors of publication	Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Kaur, Manpreet
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1752
a	6.3368 ± 0.0003 Å
b	8.2642 ± 0.0004 Å
c	21.0277 ± 0.0011 Å
α	84.057 ± 0.004°
β	89.798 ± 0.004°
γ	86.062 ± 0.004°
Cell volume	1092.68 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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