Crystallography Open Database

Information card for entry 7119065

7119064 << 7119065 >> 7119066

Preview

Coordinates	7119065.cif
External links	PubChem

Structure parameters

Formula	C22 H18 N2 O3 S
Calculated formula	C22 H18 N2 O3 S
SMILES	S(=O)(=O)(N(c1nc(oc1c1ccccc1)c1ccccc1)c1ccccc1)C
Title of publication	Dioxazoles, a new mild nitrene transfer reagent in gold catalysis: highly efficient synthesis of functionalized oxazoles
Authors of publication	Ming Chen; Ning Sun; Haoyi Chen; Yuanhong Liu
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6324
a	9.4353 ± 0.0013 Å
b	17.316 ± 0.002 Å
c	11.6428 ± 0.0017 Å
α	90°
β	92.321 ± 0.003°
γ	90°
Cell volume	1900.7 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119065.cif
184110	2016-07-01	cif/ Adding structures of 7119065, 7119066, 7119067 via cif-deposit CGI script.	7119065.cif