Crystallography Open Database

Information card for entry 7224644

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Structure parameters

Chemical name	1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-tetrazole
Formula	C13 H17 B N4 O2
Calculated formula	C13 H17 B N4 O2
SMILES	C1(C)(C)C(C)(C)OB(c2ccc(cc2)n2cnnn2)O1
Title of publication	Synthesis and Stability Study of Isocyano Aryl Boronate Esters and their Synthetic Applications
Authors of publication	Fang, Hao-Ping; Fu, Chia-Chieh; Tai, Chin-Kuen; Chang, Ken-Hao; Yang, Ru-Han; Wu, Meng-Ju; Chen, Hsien-Chi; Li, Chia-Jung; Huang, Shi-Qing; Lien, Wan-Hsiang; Chen, Chih-Hsin; Hsieh, Chung-Hung; Wang, Bo-Cheng; Cheung, Siu-Fung; Pan, PoShen
Journal of publication	RSC Adv.
Year of publication	2016
a	17.688 ± 0.0011 Å
b	6.98 ± 0.0008 Å
c	11.9076 ± 0.0009 Å
α	90°
β	108.949 ± 0.005°
γ	90°
Cell volume	1390.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7224644.cif
178330	2016-03-18	cif/ Adding structures of 7224643, 7224644, 7224645 via cif-deposit CGI script.	7224644.cif