Crystallography Open Database

Information card for entry 1554883

Preview

Coordinates	1554883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O4
Calculated formula	C17 H20 O4
SMILES	O[C@@]12Oc3cccc4c3[C@H](OCC4)[C@@]1(CCCC2)C(=O)C.O[C@]12Oc3cccc4c3[C@@H](OCC4)[C@]1(CCCC2)C(=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	12.1636 ± 0.0011 Å
b	10.2486 ± 0.0007 Å
c	12.3402 ± 0.0011 Å
α	90°
β	110.011 ± 0.01°
γ	90°
Cell volume	1445.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0858
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1554883.cif