Crystallography Open Database

Information card for entry 4037655

Preview

Coordinates	4037655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O4
Calculated formula	C13 H14 O4
SMILES	c1ccc(cc1)C(=O)OC1CC(C)(C)OC1=O
Title of publication	Synthesis of γ-Lactones by TBAI-Promoted Intermolecular Carboesterification of Carboxylic Acids with Alkenes and Alcohols.
Authors of publication	Chen, Rongxiang; Wang, Kai-Kai; Wang, Zhan-Yong; Miao, Changqing; Wang, Doudou; Zhang, An-An; Liu, Lantao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	11.0013 ± 0.0016 Å
b	11.2543 ± 0.0016 Å
c	11.7014 ± 0.0018 Å
α	99.691 ± 0.002°
β	100.013 ± 0.002°
γ	115.188 ± 0.002°
Cell volume	1242.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
254835 (current)	2020-08-05	cif/4 Fixing Z values and formulae	4037655.cif
245165	2019-12-14	cif/ Adding structures of 4037655 via cif-deposit CGI script.	4037655.cif