Crystallography Open Database

Information card for entry 7241226

Preview

Coordinates	7241226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 O5
Calculated formula	C11 H12 O5
SMILES	O(CCO)C(=O)c1ccc(cc1)C(=O)OC
Title of publication	Electrochemical esterification reaction of alkynes with diols via cleavage of carbon–carbon triple bonds without catalyst and oxidant
Authors of publication	Wang, Pei-Long; Shen, Hui-Zhi; Cheng, Hui-Hui; Gao, Hui; Li, Pin-Hua
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	20
Pages of publication	6783 - 6791
a	8.352 ± 0.0009 Å
b	5.7066 ± 0.0006 Å
c	22.623 ± 0.002 Å
α	90°
β	91.45 ± 0.003°
γ	90°
Cell volume	1077.9 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7241226.cif
258876	2020-11-06	cif/ Updating files of 7241226 Original log message: Adding full bibliography for 7241226.cif.	7241226.cif
256377	2020-09-12	cif/ Adding structures of 7241226 via cif-deposit CGI script.	7241226.cif