Crystallography Open Database

Information card for entry 4517991

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Structure parameters

Formula	C14 H12 F N O
Calculated formula	C14 H12 F N O
SMILES	Fc1ccc(c2ccc(N(C=O)C)cc2)cc1
Title of publication	Deconstructive Functionalizations of Unstrained Carbon–Nitrogen Cleavage Enabled by Difluorocarbene
Authors of publication	Su, Jianke; Ma, Xingxing; Ou, Zongliang; Song, Qiuling
Journal of publication	ACS Central Science
Year of publication	2020
a	8.5597 ± 0.0014 Å
b	9.5439 ± 0.0015 Å
c	14.732 ± 0.002 Å
α	90°
β	105.399 ± 0.016°
γ	90°
Cell volume	1160.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.851
Diffraction radiation probe	x-ray
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517991.cif
255756	2020-09-01	cif/ Adding structures of 4517991 via cif-deposit CGI script.	4517991.cif