Crystallography Open Database

Information card for entry 1548635

Preview

Coordinates	1548635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O2
Calculated formula	C23 H24 O2
SMILES	O[C@@]1(CCC(=C\c2ccccc2)/[C@H]2CCCC(=O)[C@H]12)c1ccccc1
Title of publication	Rhodium(i)-catalyzed asymmetric [4 + 2] cycloaddition reactions of 2-alkylenecyclobutanols with cyclic enones through C-C bond cleavage: efficient access to <i>trans</i>-bicyclic compounds.
Authors of publication	Zheng, Xinxin; Guo, Rui; Zhang, Guozhu; Zhang, Dayong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1873 - 1877
a	9.7798 ± 0.0002 Å
b	10.6568 ± 0.0002 Å
c	17.5257 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1826.55 ± 0.06 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228788 (current)	2019-11-17	cif/ Updating files of 1548635 Original log message: Adding full bibliography for 1548635.cif.	1548635.cif
204956	2018-01-09	cif/ Adding structures of 1548635 via cif-deposit CGI script.	1548635.cif