Crystallography Open Database

Information card for entry 7246780

Preview

Coordinates	7246780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 O4 P
Calculated formula	C18 H19 O4 P
SMILES	P(=O)(OC(=C\C(=O)OCC)\C)(c1ccccc1)c1ccccc1
Title of publication	Stereoselective synthesis of (E)-α,β-unsaturated esters: triethylamine-catalyzed allylic rearrangement of enol phosphates
Authors of publication	Zhang, Yulong; Guo, Huichuang; Wu, Qian; Bi, Xiaojing; Shi, Enxue; Xiao, Junhua
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	20
Pages of publication	13511 - 13515
a	6.1976 ± 0.0008 Å
b	12.1637 ± 0.0013 Å
c	12.652 ± 0.0013 Å
α	107.828 ± 0.009°
β	102.923 ± 0.01°
γ	104.503 ± 0.011°
Cell volume	831.07 ± 0.19 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.2526
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283709 (current)	2023-05-12	cif/ Adding structures of 7246780 via cif-deposit CGI script.	7246780.cif