Crystallography Open Database

Information card for entry 1553436

Preview

Coordinates	1553436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H26 O2
Calculated formula	C37 H26 O2
SMILES	O[C@@H]1c2ccccc2C(=O)C2=C(C(=C([C@]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O[C@H]1c2ccccc2C(=O)C2=C(C(=C([C@@]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
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	6.514 ± 0.0009 Å
b	11.9444 ± 0.0016 Å
c	17.215 ± 0.002 Å
α	93.28 ± 0.003°
β	94.949 ± 0.003°
γ	104.241 ± 0.003°
Cell volume	1289.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1553436.cif