Crystallography Open Database

Information card for entry 7226273

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Structure parameters

Formula	C17 H14 N4 O4
Calculated formula	C17 H14 N4 O4
SMILES	c1cccc(c1NC(=O)c1c(cc(cc1)N(=O)=O)OC)n1cccn1
Title of publication	Copper-Mediated Etherification of Arenes with Alkoxysilanes Directed by (2-Aminophenyl)pyrazole Group
Authors of publication	J, SELVAKUMAR; Grandhi, Gowri Sankar; Sahoo, Harekrishna; Baidya, Mahiuddin
Journal of publication	RSC Adv.
Year of publication	2016
a	12.098 ± 0.002 Å
b	8.3128 ± 0.0011 Å
c	31.328 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3150.6 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226273.cif
185861	2016-08-17	cif/ Adding structures of 7226272, 7226273, 7226274 via cif-deposit CGI script.	7226273.cif