Crystallography Open Database

Information card for entry 7155099

Preview

Coordinates	7155099.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzyl 2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
Formula	C27 H30 N O8 P
Calculated formula	C27 H30 N O8 P
SMILES	P(=O)(O[C@](C(=O)OCc1ccccc1)([C@@H](c1ccccc1)CN(=O)=O)c1ccccc1)(OCC)OCC.P(=O)(O[C@@](C(=O)OCc1ccccc1)([C@H](c1ccccc1)CN(=O)=O)c1ccccc1)(OCC)OCC
Title of publication	Brønsted base-catalyzed three-component coupling reaction of α-ketoesters, imines, and diethyl phosphite utilizing [1,2]-phospha-Brook rearrangement.
Authors of publication	Kondoh, Azusa; Terada, Masahiro
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	20
Pages of publication	4704 - 4711
a	9.2124 ± 0.0017 Å
b	24.401 ± 0.005 Å
c	12.236 ± 0.002 Å
α	90°
β	91.337 ± 0.006°
γ	90°
Cell volume	2749.8 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183772 (current)	2016-06-18	cif/ Updating files of 7155098, 7155099 Original log message: Adding full bibliography for 7155098--7155099.cif.	7155099.cif
182370	2016-04-28	cif/ Adding structures of 7155098, 7155099 via cif-deposit CGI script.	7155099.cif