Crystallography Open Database

Information card for entry 7242292

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Structure parameters

Formula	C18 H17 F3 N4 O4
Calculated formula	C18 H17 F3 N4 O4
SMILES	FC(F)(F)C(=O)[O-].O=C(OCn1nnc2c1cccc2)C([NH3+])Cc1ccccc1
Title of publication	Novel synthesis of benzotriazolyl alkyl esters: an unprecedented CH2 insertion
Authors of publication	Elagawany, Mohamed; Maram, Lingaiah; Elgendy, Bahaa
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	13
Pages of publication	7564 - 7569
a	16.983 ± 0.003 Å
b	5.7953 ± 0.0009 Å
c	19.334 ± 0.003 Å
α	90°
β	111.694 ± 0.011°
γ	90°
Cell volume	1768.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1562
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242292.cif
262052	2021-02-18	cif/ Adding structures of 7242292 via cif-deposit CGI script.	7242292.cif