Crystallography Open Database

Information card for entry 1516774

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Structure parameters

Formula	C23 H23 Cl F6 N4 O5 S2
Calculated formula	C23 H23 Cl F6 N4 O5 S2
SMILES	Clc1ccc(C(O)c2[n+](nn3CCCc23)c2c(cc(cc2C)C)C)cc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	Oxidative Esterification of Aldehydes Using Mesoionic 1,2,3-Triazolyl Carbene Organocatalysts.
Authors of publication	Berry, Matthew T.; Castrejon, Disnay; Hein, Jason E.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3676
a	8.7957 ± 0.0004 Å
b	24.5476 ± 0.0011 Å
c	12.65 ± 0.0005 Å
α	90°
β	96.1755 ± 0.0016°
γ	90°
Cell volume	2715.5 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0476
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
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.	1516774.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.	1516774.cif
121365	2014-08-05	cif/ Updating files of 1516774 Original log message: Adding full bibliography for 1516774.cif.	1516774.cif
118909	2014-07-03	cif/ Adding structures of 1516774 via cif-deposit CGI script.	1516774.cif