Crystallography Open Database

Information card for entry 4038791

Preview

Coordinates	4038791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 Br N O6 S
Calculated formula	C39 H28 Br N O6 S
Title of publication	Organocatalytic 1,4-Addition of Azadienes with 3-Homoacyl Coumarins toward Highly Enantioenriched Benzofuran Coumarin Skeletons.
Authors of publication	Yan, Juzhang; Li, Xiaoping; Chen, Yuzhen; Li, Ying; Chen, Weiwen; Zhan, Ruoting; Huang, Huicai
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12175 - 12186
a	23.9795 ± 0.0003 Å
b	23.9795 ± 0.0003 Å
c	13.6928 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	7873.58 ± 0.18 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.2515
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
257142 (current)	2020-10-04	cif/ Updating files of 4038791 Original log message: Adding full bibliography for 4038791.cif.	4038791.cif
256543	2020-09-19	cif/ Adding structures of 4038791 via cif-deposit CGI script.	4038791.cif