Crystallography Open Database

Information card for entry 7155098

Preview

Coordinates	7155098.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzyl 2-diethoxyphosphoryloxy-2,3-diphenyl-3-(N-tosylamino)propioate
Formula	C33 H36 N O8 P S
Calculated formula	C33 H36 N O8 P S
SMILES	S(=O)(=O)(N[C@H]([C@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]([C@@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C
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	10.3564 ± 0.0013 Å
b	12.0563 ± 0.0015 Å
c	14.1956 ± 0.0018 Å
α	69.77 ± 0.005°
β	82.139 ± 0.006°
γ	68.496 ± 0.005°
Cell volume	1547.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7155098.cif
182370	2016-04-28	cif/ Adding structures of 7155098, 7155099 via cif-deposit CGI script.	7155098.cif