Crystallography Open Database

Information card for entry 7241893

Preview

Coordinates	7241893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O6
Calculated formula	C22 H22 O6
SMILES	O1c2c([C@H](c3ccc(OC)cc3)C(=C1C)C(=O)OC(C)C)cc1c(OCO1)c2
Title of publication	Enantioselective one-pot synthesis of 4H-chromene derivatives catalyzed by a chiral Ni(ii) complex
Authors of publication	Yu, Xuan; Lan, Wenjie; Li, Jiaqi; Bai, Hui; Qin, Zhaohai; Fu, Bin
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	72
Pages of publication	44437 - 44441
a	21.7453 ± 0.0006 Å
b	10.7363 ± 0.0002 Å
c	25.254 ± 0.0007 Å
α	90°
β	106.562 ± 0.003°
γ	90°
Cell volume	5651.3 ± 0.3 Å³
Cell temperature	110.1 ± 0.3 K
Ambient diffraction temperature	110.1 ± 0.3 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
260011 (current)	2020-12-19	cif/ Adding structures of 7241893 via cif-deposit CGI script.	7241893.cif