Crystallography Open Database

Information card for entry 7238943

Preview

Coordinates	7238943.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl[(3R,4R,4aR*))-1-benzyl-4-(2-hydroxyphenyl)-2-oxo-1,2,3,4,4a,5,6,7- octahydroquinolin-3-yl]phosphonate
Formula	C26 H32 N O5 P
Calculated formula	C26 H32 N O5 P
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	12.4626 ± 0.0001 Å
b	8.235 ± 0.0001 Å
c	12.6582 ± 0.0001 Å
α	90°
β	114.56 ± 0.01°
γ	90°
Cell volume	1181.57 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 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	0.0423
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7238943.cif