Crystallography Open Database

Information card for entry 7061038

Preview

Coordinates	7061038.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3R,4'S,5'S)-1-benzyl-4'-(naphthalen-2-yl)-2-oxo-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidine]-3',3'-dicarbonitrile
Chemical name	3d
Formula	C31 H21 F3 N4 O
Calculated formula	C31 H21 F3 N4 O
Title of publication	Enantioselective organocatalytic formal [3+2]-cycloaddition of isatin-derived ketimines with benzylidenemalononitriles and benzylidineindanones
Authors of publication	Duffy, Conor; Roe, William E.; Harkin, Aislinn M.; McNamee, Ryan; Knipe, Peter C.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	47
Pages of publication	22034 - 22038
a	11.6334 ± 0.0006 Å
b	6.6182 ± 0.0004 Å
c	16.7064 ± 0.0009 Å
α	90°
β	91.462 ± 0.005°
γ	90°
Cell volume	1285.84 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	100 kPa
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	0.116
Residual factor for significantly intense reflections	0.1081
Weighted residual factors for all reflections	0.3538
Weighted residual factors for significantly intense reflections	0.3428
Weighted residual factors for all reflections included in the refinement	0.3538
Goodness-of-fit parameter for all reflections included in the refinement	1.6196
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271855 (current)	2022-01-06	cif/ Updating files of 7061037, 7061038, 7061039 Original log message: Adding full bibliography for 7061037--7061039.cif.	7061038.cif
270287	2021-11-04	cif/ Adding structures of 7061037, 7061038, 7061039 via cif-deposit CGI script.	7061038.cif