Crystallography Open Database

Information card for entry 7236210

Preview

Coordinates	7236210.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl (1'S,2'S,3R)-1''-butyl-5''-methyl-2,2''-dioxo-1'-phenyl-1'',2'',5',6',7',7a'-hexahydro-1'H-dispiro[indoline-3,3'-pyrrolizine-2',3''-pyrrole]-4''-carboxylate
Formula	C31 H35 N3 O4
Calculated formula	C31 H35 N3 O4
Title of publication	Three-component access to 2-pyrrolin-5-ones and their use in target-oriented and diversity-oriented synthesis
Authors of publication	Cores, Ángel; Estévez, Verónica; Villacampa, Mercedes; Menéndez, J. Carlos
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	39433
a	9.9204 ± 0.0004 Å
b	11.2869 ± 0.0004 Å
c	13.6057 ± 0.0006 Å
α	69.094 ± 0.003°
β	76.462 ± 0.003°
γ	77.265 ± 0.003°
Cell volume	1367.79 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1601
Residual factor for significantly intense reflections	0.1261
Weighted residual factors for significantly intense reflections	0.3169
Weighted residual factors for all reflections included in the refinement	0.3544
Goodness-of-fit parameter for all reflections included in the refinement	1.957
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
235270 (current)	2019-11-23	cif/ Adding structures of 7236210 via cif-deposit CGI script.	7236210.cif