Crystallography Open Database

Information card for entry 7238947

Preview

Coordinates	7238947.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl [(3S,4S)-4-(2-hydroxyphenyl)-2-oxo-1-((S)-1- phenylethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-3-yl]phosphonate
Formula	C54 H68 N2 O10 P2
Calculated formula	C54 H68 N2 O10 P2
Title of publication	Three-component reaction of 3-(diethoxyphosphoryl)coumarin, enolizable ketones and primary amines: Simple, stereoselective synthesis of benzo[1,3]oxazocine skeletons
Authors of publication	Deredas, D.; Albrecht, Ł.; Maniukiewicz, W.; Wojciechowski, J.; Wolf, W. M.; Paluch, P.; Janecki, T.; Różalski, M.; Krajewska, U.; Janecka, A.; Krawczyk, H.
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	19
Pages of publication	6821
a	15.3297 ± 0.0002 Å
b	9.0879 ± 0.0001 Å
c	19.0093 ± 0.0003 Å
α	90°
β	101.437 ± 0.001°
γ	90°
Cell volume	2595.69 ± 0.06 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244474 (current)	2019-11-28	cif/ Adding structures of 7238940, 7238941, 7238942, 7238943, 7238944, 7238945, 7238946, 7238947 via cif-deposit CGI script.	7238947.cif