Crystallography Open Database

Information card for entry 4036061

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Structure parameters

Formula	C12 H7 Cl F3 N O2
Calculated formula	C12 H7 Cl F3 N O2
SMILES	Clc1c(c2oc(cc2C(=O)N)C(F)(F)F)cccc1
Title of publication	Base-Mediated Tunable Synthesis of 2-Trifluoromethylated Furans and Dihydrofuranols: Extraordinary Stable in Sulfuric Acid.
Authors of publication	Wang, Junwen; Chen, Shouxiong; Wu, Wei; Wen, Shunli; Weng, Zhiqiang
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	10.011 ± 0.0004 Å
b	11.0449 ± 0.0005 Å
c	13.0896 ± 0.0005 Å
α	110.209 ± 0.004°
β	90.334 ± 0.004°
γ	109.03 ± 0.004°
Cell volume	1272.5 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1894
Weighted residual factors for all reflections included in the refinement	0.2401
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036061.cif
250444	2020-04-07	cif/4 Fixing Z values and formulae	4036061.cif
227846	2019-11-15	cif/ Adding structures of 4036061 via cif-deposit CGI script.	4036061.cif