Crystallography Open Database

Information card for entry 7238940

Preview

Coordinates	7238940.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl[(2S,5S,6S*)-3-benzyl-2-methyl-4-oxo-3,4,5,6- tetrahydro-2H-2,6-methanobenzo[g][1,3]oxazocin-5-yl]phosphonate
Formula	C23 H28 N O5 P
Calculated formula	C23 H28 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	9.184 ± 0.001 Å
b	18.429 ± 0.002 Å
c	13.3004 ± 0.0015 Å
α	90°
β	94.728 ± 0.002°
γ	90°
Cell volume	2243.5 ± 0.4 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7238940.cif