Crystallography Open Database

Information card for entry 1554409

Preview

Coordinates	1554409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O2
Calculated formula	C18 H18 O2
SMILES	O=C1[C@](c2c(C=C1)cccc2)([C@H]1CCCC1=O)CC=C.O=C1[C@@](c2c(C=C1)cccc2)([C@@H]1CCCC1=O)CC=C
Title of publication	Dearomatization of naphthols using oxy-allyl cations: efficient construction of α-all-carbon quaternary center-containing 2-(2-oxocycloalkyl)cycloalkyl diketones
Authors of publication	Yang, Binmiao; Zhai, Xuejie; Feng, Shubo; Shao, Zhihui
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	19
Pages of publication	2794
a	9.0575 ± 0.0017 Å
b	12.288 ± 0.002 Å
c	12.993 ± 0.003 Å
α	90°
β	94.793 ± 0.002°
γ	90°
Cell volume	1441 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
237208 (current)	2019-11-24	cif/ Adding structures of 1554409 via cif-deposit CGI script.	1554409.cif