Crystallography Open Database

Information card for entry 4030130

Preview

Coordinates	4030130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N O4
Calculated formula	C20 H17 N O4
SMILES	c1ccccc1C(=O)C(C(=O)c1ccccc1)C(CC#N)C(=O)OC
Title of publication	Lewis base-promoted rearrangement of allylic cyanohydrins: construction of functionalized nitriles bearing 1,3-diketone moieties.
Authors of publication	Zhang, Yan-Jing; Hou, Qi-Lan; Wang, Hai-Jing; Liao, Wei-Wei
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	10890 - 10898
a	7.986 ± 0.005 Å
b	19.283 ± 0.013 Å
c	10.936 ± 0.009 Å
α	90°
β	96.99 ± 0.03°
γ	90°
Cell volume	1672 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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