Crystallography Open Database

Information card for entry 1570526

Preview

Coordinates	1570526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O3
Calculated formula	C20 H20 O3
SMILES	O=C(OC)/C(=C/c1ccccc1)CCCC(=O)c1ccccc1
Title of publication	Uracil-Cu(i) catalyst: allylation of cyclopropanols with Morita-Baylis-Hillman alcohols under water-tolerant conditions.
Authors of publication	Hou, Jingwei; Li, Xiaohong; Yan, Kaiyu; Zhang, Lei; Loh, Teck-Peng; Xie, Peizhong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	3
Pages of publication	1143 - 1149
a	33.9435 ± 0.0014 Å
b	5.7917 ± 0.0002 Å
c	17.1106 ± 0.0008 Å
α	90°
β	102.733 ± 0.002°
γ	90°
Cell volume	3281.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
289432 (current)	2024-02-04	cif/ Updating files of 1570526 Original log message: Adding full bibliography for 1570526.cif.	1570526.cif
288165	2023-12-08	cif/ Adding structures of 1570526 via cif-deposit CGI script.	1570526.cif