Crystallography Open Database

Information card for entry 7128919

Preview

Coordinates	7128919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O3
Calculated formula	C18 H20 O3
SMILES	O=C(c1ccc(cc1)C)/C=C(C1=C(C(=O)OC1)CCC)\C
Title of publication	Rh-Catalyzed cyclization of 2,3-allenoic acids in the presence of 2,3-allenols.
Authors of publication	Fan, Junjie; Fu, Chunling; Wu, Xiaoyan; Ma, Shengming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	80
Pages of publication	10411 - 10414
a	13.1699 ± 0.0004 Å
b	6.7473 ± 0.0002 Å
c	16.9652 ± 0.0006 Å
α	90°
β	94.13 ± 0.001°
γ	90°
Cell volume	1503.63 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0475
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
270373 (current)	2021-11-06	cif/ Updating files of 7128919 Original log message: Adding full bibliography for 7128919.cif.	7128919.cif
268351	2021-09-02	cif/ Adding structures of 7128919 via cif-deposit CGI script.	7128919.cif