Crystallography Open Database

Information card for entry 1547604

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Structure parameters

Formula	C9 H7 F2 N O4
Calculated formula	C9 H7 F2 N O4
SMILES	O(C(=O)c1ccc(N(=O)=O)cc1)CC(F)F
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	15.9119 ± 0.0006 Å
b	15.9119 ± 0.0006 Å
c	20.3939 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	4471.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2404
Weighted residual factors for all reflections included in the refinement	0.274
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547604.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1547604.cif
202833	2017-11-07	cif/ Updating files of 1547602, 1547603, 1547604, 1547605 Original log message: Adding full bibliography for 1547602--1547605.cif.	1547604.cif
201797	2017-10-06	cif/ Adding structures of 1547604 via cif-deposit CGI script.	1547604.cif