Crystallography Open Database

Information card for entry 4134716

Preview

Coordinates	4134716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 N O3 S
Calculated formula	C32 H31 N O3 S
Title of publication	Copper-Catalyzed Asymmetric Reaction of Alkenyl Diynes with Styrenes by Formal [3 + 2] Cycloaddition via Cu-Containing All-Carbon 1,3-Dipoles: Access to Chiral Pyrrole-Fused Bridged [2.2.1] Skeletons.
Authors of publication	Hong, Feng-Lin; Chen, Yang-Bo; Ye, Si-Han; Zhu, Guang-Yu; Zhu, Xin-Qi; Lu, Xin; Liu, Rai-Shung; Ye, Long-Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7618 - 7626
a	9.9875 ± 0.0001 Å
b	11.3241 ± 0.0001 Å
c	46.9874 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5314.25 ± 0.08 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251455 (current)	2020-05-04	cif/ Updating files of 4134716, 4134717, 4134718 Original log message: Adding full bibliography for 4134716--4134718.cif.	4134716.cif
250790	2020-04-16	cif/ Adding structures of 4134716 via cif-deposit CGI script.	4134716.cif