Crystallography Open Database

Information card for entry 1513236

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Structure parameters

Formula	C16 H12 F3 N O2 S
Calculated formula	C16 H12 F3 N O2 S
SMILES	Cc1ccc(cc1)C1=NC1(OCC(F)(F)F)C(=O)c1cccs1
Title of publication	Formation of Functionalized 2H-Azirines through PhIO-Mediated Trifluoroethoxylation and Azirination of Enamines.
Authors of publication	Sun, Xiaoqian; Lyu, Youran; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6222 - 6225
a	8.891 ± 0.004 Å
b	16.505 ± 0.007 Å
c	10.648 ± 0.005 Å
α	90°
β	101.244 ± 0.007°
γ	90°
Cell volume	1532.6 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0801
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2508
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513236.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513236.cif
92113	2014-01-12	cif/ Adding structures of 1513236 via cif-deposit CGI script.	1513236.cif