Crystallography Open Database

Information card for entry 4514409

Preview

Coordinates	4514409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 N O3 S
Calculated formula	C31 H31 N O3 S
Title of publication	Palladium-Catalyzed Stereospecific Oxidative Cascade Reaction of Allenes for the Construction of Pyrrole Rings: Control of Reactivity and Selectivity
Authors of publication	Li, Man-Bo; Grape, Erik Svensson; Bäckvall, Jan-E.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	6
Pages of publication	5184
a	6.4182 ± 0.0003 Å
b	21.7785 ± 0.001 Å
c	19.0994 ± 0.0008 Å
α	90°
β	96.787 ± 0.003°
γ	90°
Cell volume	2651 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1478
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2264
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223176 (current)	2019-11-04	cif/ Updating files of 4514409 Original log message: Adding full bibliography for 4514409.cif.	4514409.cif
215060	2019-05-13	cif/ Adding structures of 4514409 via cif-deposit CGI script.	4514409.cif