Crystallography Open Database

Information card for entry 7159766

Preview

Coordinates	7159766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H62 Cl2 Cu2 O4 P2
Calculated formula	C84 H62 Cl2 Cu2 O4 P2
SMILES	c1(ccccc1)[P](c1ccccc1)([C@@H](c1ccccc1)c1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)c1ccccc1)[Cu]1[Cl][Cu]([Cl]1)[P](c1ccccc1)(c1ccccc1)[C@H](c1ccccc1)c1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Towards tetrasubstituted furans through rearrangement and cyclodimerization of acetylenic ketones
Authors of publication	Dai, Zhenyun; Xu, Chenyong; Tian, Rongqiang; Duan, Zheng
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	6
Pages of publication	1172 - 1175
a	20.6011 ± 0.0003 Å
b	21.488 ± 0.0004 Å
c	16.3102 ± 0.0003 Å
α	90°
β	105.866 ± 0.001°
γ	90°
Cell volume	6945.1 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290262 (current)	2024-03-04	cif/ Updating files of 7159765, 7159766 Original log message: Adding full bibliography for 7159765--7159766.cif.	7159766.cif
289046	2024-01-12	cif/ Adding structures of 7159765, 7159766 via cif-deposit CGI script.	7159766.cif