Crystallography Open Database

Information card for entry 1555125

Preview

Coordinates	1555125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br Cl3 N2 O4
Calculated formula	C22 H18 Br Cl3 N2 O4
SMILES	Brc1ccc(cc1)[C@@]1(/N=C/[C@@]2(C1)CC(=O)N(C2=O)c1ccccc1)C(=O)OC.ClC(Cl)Cl
Title of publication	Organocatalyzed asymmetric formal [3 + 2] cycloaddition of isocyanoacetates with N-itaconimides: facile access to optically active spiropyrroline succinimide derivatives
Authors of publication	Zhao, Mei-Xin; Liu, Qiang; Yu, Kun-Ming; Zhao, Xiao-Li; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	23
Pages of publication	3879
a	13.3229 ± 0.0003 Å
b	6.2024 ± 0.0001 Å
c	15.4655 ± 0.0004 Å
α	90°
β	115.145 ± 0.003°
γ	90°
Cell volume	1156.87 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
238336 (current)	2019-11-24	cif/ Adding structures of 1555125 via cif-deposit CGI script.	1555125.cif