Crystallography Open Database

Information card for entry 7058767

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Structure parameters

Formula	C26 H24 F I N4 O2 S
Calculated formula	C26 H24 F I N4 O2 S
Title of publication	Highly N2-selective allylation of NH-1,2,3-triazoles with allenamides mediated by N-iodosuccinimide
Authors of publication	Re He Man, Xi Jia Ai Ti; Liu, Yong Chun; Li, Xiao Xiao; Zhao, Zhi Gang
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	37
Pages of publication	14739
a	16.6016 ± 0.0004 Å
b	24.2609 ± 0.0006 Å
c	6.07906 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	2448.46 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7058767.cif
224700	2019-11-08	cif/ Updating files of 7058767 Original log message: Adding full bibliography for 7058767.cif.	7058767.cif
217606	2019-08-20	cif/ Adding structures of 7058767 via cif-deposit CGI script.	7058767.cif