Crystallography Open Database

Information card for entry 4513960

Preview

Coordinates	4513960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O3 S
Calculated formula	C11 H13 N O3 S
SMILES	S(=O)(=O)(N1c2c([C@H]3CCO[C@@H]13)cccc2)C.S(=O)(=O)(N1c2c([C@@H]3CCO[C@H]13)cccc2)C
Title of publication	Direct Access to Furoindolines by Palladium-Catalyzed Intermolecular Carboamination
Authors of publication	Bizet, Vincent; Borrajo-Calleja, Gustavo M.; Besnard, Céline; Mazet, Clément
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	7183
a	9.45565 ± 0.00011 Å
b	18.07717 ± 0.0002 Å
c	13.18336 ± 0.00016 Å
α	90°
β	103.903 ± 0.0012°
γ	90°
Cell volume	2187.43 ± 0.05 Å³
Cell temperature	180 ± 0.14 K
Ambient diffraction temperature	180 ± 0.14 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	0.0404
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187886 (current)	2016-11-06	cif/ Updating files of 4513960, 4513961, 4513962, 4513963 Original log message: Adding full bibliography for 4513960--4513963.cif.	4513960.cif
186824	2016-09-29	cif/ Adding structures of 4513960 via cif-deposit CGI script.	4513960.cif