Crystallography Open Database

Information card for entry 7157989

Preview

Coordinates	7157989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 Br N2 O4 S
Calculated formula	C25 H19 Br N2 O4 S
Title of publication	Organocatalytic asymmetric formal [3 + 2] cycloaddition reaction of isocyanoacetates with saccharin-derived 1-azadienes.
Authors of publication	Chang, Li; Zhu, Guang-Yu; Yang, Ting; Zhao, Xiao-Li; Shi, Min; Zhao, Mei-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	16
Pages of publication	3687 - 3697
a	6.7354 ± 0.0001 Å
b	18.2897 ± 0.0002 Å
c	19.0257 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2343.75 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0499
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
264940 (current)	2021-05-05	cif/ Updating files of 7157989 Original log message: Adding full bibliography for 7157989.cif.	7157989.cif
263304	2021-03-25	cif/ Adding structures of 7157989 via cif-deposit CGI script.	7157989.cif