Crystallography Open Database

Information card for entry 7155789

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Structure parameters

Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	O=C(OC)Nc1ccccc1/C=C/C(=O)OC
Title of publication	Rhodium(III)-catalyzed and MeOH-involved regioselective mono-alkenylation of N-arylureas with acrylates
Authors of publication	Lv, Honggui; Shi, Jingjing; Huang, Junjun; Zhang, Chao; yi, wei
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	4.9045 ± 0.0004 Å
b	10.4027 ± 0.001 Å
c	12.0076 ± 0.001 Å
α	83.328 ± 0.004°
β	80.762 ± 0.006°
γ	89.239 ± 0.006°
Cell volume	600.58 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2603
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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