Crystallography Open Database

Information card for entry 1554884

Preview

Coordinates	1554884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O4
Calculated formula	C16 H18 O4
SMILES	c12cccc3CCO[C@@H](c13)[C@@]1([C@](CCCC1=O)(O2)O)C.c12cccc3CCO[C@H](c13)[C@]1([C@@](CCCC1=O)(O2)O)C
Title of publication	Copper-catalyzed highly diastereoselective cross-dehydrogenative coupling between 8-hydroxyisochromanes and 1,3-dicarbonyl compounds
Authors of publication	Zhang, Zhen; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	13
Pages of publication	2275
a	7.6075 ± 0.001 Å
b	9.2096 ± 0.0012 Å
c	19.424 ± 0.003 Å
α	90°
β	98.561 ± 0.002°
γ	90°
Cell volume	1345.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0541
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
238177 (current)	2019-11-24	cif/ Adding structures of 1554881, 1554882, 1554883, 1554884 via cif-deposit CGI script.	1554884.cif