Crystallography Open Database

Information card for entry 1547605

Preview

Coordinates	1547605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 F3 N O4
Calculated formula	C13 H12 F3 N O4
SMILES	FC(F)(F)CN(C(=O)c1ccc(cc1)C(=O)OC)C(=O)C
Title of publication	Esterification of Carboxylic Acids with Difluoromethyl Diazomethane and Interrupted Esterification with Trifluoromethyl Diazomethane: A Fluorine Effect.
Authors of publication	Peng, Shan-Qing; Zhang, Xiao-Wei; Zhang, Long; Hu, Xiang-Guo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5689 - 5692
a	12.455 ± 0.005 Å
b	6.376 ± 0.002 Å
c	16.642 ± 0.006 Å
α	90°
β	96.688 ± 0.004°
γ	90°
Cell volume	1312.6 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
202833 (current)	2017-11-07	cif/ Updating files of 1547602, 1547603, 1547604, 1547605 Original log message: Adding full bibliography for 1547602--1547605.cif.	1547605.cif
201798	2017-10-06	cif/ Adding structures of 1547605 via cif-deposit CGI script.	1547605.cif