Crystallography Open Database

Information card for entry 1553438

Preview

Coordinates	1553438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 O6
Calculated formula	C41 H34 O6
SMILES	O=C1OC(=C2\[C@@](O)(C(=C([C@]2(O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)\c2c1cccc2.O=C(OCC)C.O=C1OC(=C2\[C@](O)(C(=C([C@@]2(O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)\c2c1cccc2.O=C(OCC)C
Title of publication	Palladium-catalyzed ring contraction reaction of naphthoquinones upon reaction with alkynes
Authors of publication	Wang, Lei; Zhang, Jianwei; Lang, Ming; Wang, Jian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	5
Pages of publication	603
a	9.5936 ± 0.0012 Å
b	9.4163 ± 0.0012 Å
c	34.688 ± 0.005 Å
α	90°
β	93.15 ± 0.003°
γ	90°
Cell volume	3128.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.068
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
234995 (current)	2019-11-23	cif/ Adding structures of 1553435, 1553436, 1553437, 1553438, 1553439, 1553440 via cif-deposit CGI script.	1553438.cif