Crystallography Open Database

Information card for entry 4026922

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Structure parameters

Formula	C13 H12 F3 N O3 S
Calculated formula	C13 H12 F3 N O3 S
SMILES	S1C(=N[C@@]([C@H]1C(=O)OCC)(C(F)(F)F)O)c1ccccc1.S1C(=N[C@]([C@@H]1C(=O)OCC)(C(F)(F)F)O)c1ccccc1
Title of publication	Diverse Trifluoromethyl Heterocycles from a Single Precursor
Authors of publication	Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1396 - 1405
a	12.1098 ± 0.0013 Å
b	5.6685 ± 0.0005 Å
c	20.055 ± 0.002 Å
α	90°
β	99.927 ± 0.011°
γ	90°
Cell volume	1356.1 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0376
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026922.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026922.cif
80986	2013-04-12	cif/ Adding structures of 4026922 via cif-deposit CGI script.	4026922.cif