Crystallography Open Database

Information card for entry 4518925

Preview

Coordinates	4518925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl4 N O3
Calculated formula	C29 H25 Cl4 N O3
SMILES	Cl[C@@H]1[C@@]2(O[C@@H]2[C@@]2(C(=O)C(=O)N(C2)Cc2ccccc2)[C@@H](c2ccccc2)C1)c1ccccc1.ClC(Cl)Cl.Cl[C@H]1[C@]2(O[C@H]2[C@]2(C(=O)C(=O)N(C2)Cc2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1.ClC(Cl)Cl
Title of publication	Lewis Acid/Brønsted Base-Assisted Palladium Catalysis: Stereoselective Construction of Skeletally Diverse Spiro-Ketolactams from Vinylethylene Carbonates
Authors of publication	Huang, Qian-Wei; Qi, Ting; Liu, Yue; Zhang, Xiang; Li, Qing-Zhu; Gou, Chuan; Tao, Ying-Mao; Leng, Hai-Jun; Li, Jun-Long
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	10148 - 10158
a	10.2188 ± 0.0007 Å
b	10.9667 ± 0.0006 Å
c	13.713 ± 0.0007 Å
α	82.201 ± 0.004°
β	85.137 ± 0.005°
γ	66.119 ± 0.006°
Cell volume	1391.45 ± 0.16 Å³
Cell temperature	294 ± 0.3 K
Ambient diffraction temperature	294 ± 0.3 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
267869 (current)	2021-08-01	cif/ Adding structures of 4518925 via cif-deposit CGI script.	4518925.cif