Crystallography Open Database

Information card for entry 7230679

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Structure parameters

Formula	C17 H17 I N4 O
Calculated formula	C17 H17 I N4 O
Title of publication	Choice of hydrogen bonds or halogen bonds by 2-halogenated 5-morpholinomethylphenyl triazolo[1,5-a]pyridine
Authors of publication	Li, Changfu; Chai, Yingying; Zhou, Xinglong; Shen, Zhen; Ma, Beibei; Chen, Bojiang; Huang, Ridong; Chen, Hai; Li, Weimin; He, Yang
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	22
Pages of publication	3006
a	13.296 ± 0.003 Å
b	7.722 ± 0.0002 Å
c	17.136 ± 0.002 Å
α	90°
β	106.02 ± 0.03°
γ	90°
Cell volume	1691.1 ± 0.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.048
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230679.cif
228897	2019-11-17	cif/ Updating files of 7230677, 7230678, 7230679, 7230680, 7230681, 7230682, 7230683 Original log message: Adding full bibliography for 7230677--7230683.cif.	7230679.cif
207843	2018-05-18	cif/ Adding structures of 7230677, 7230678, 7230679, 7230680, 7230681, 7230682, 7230683 via cif-deposit CGI script.	7230679.cif