Crystallography Open Database

Information card for entry 7238944

Preview

Coordinates	7238944.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3aS,9S,9aS)-10-methylene-12-[(R)-1-phenylethyl]-2,3,9,9a-tetrahydro-1H-3a,9- -(epiminoethano)cyclopenta[b]chromen-11-one
Formula	C96 H102 N4 O9
Calculated formula	C96 H102 N4 O9
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	9.2805 ± 0.0001 Å
b	12.9476 ± 0.0002 Å
c	16.1252 ± 0.0002 Å
α	99.392 ± 0.001°
β	91.714 ± 0.001°
γ	90.912 ± 0.001°
Cell volume	1910.35 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7238944.cif