Crystallography Open Database

Information card for entry 1553133

Preview

Coordinates	1553133.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 α-oxygenation of carbonyl compounds utilizing the [1,2]-phospha-Brook rearrangement
Authors of publication	Kondoh, Azusa; Terada, Masahiro
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	7
Pages of publication	801
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
233625 (current)	2019-11-23	cif/ Adding structures of 1553133 via cif-deposit CGI script.	1553133.cif