Crystallography Open Database

Information card for entry 7118054

Preview

Coordinates	7118054.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	HYC-Tetrazole
Formula	C22 H15 I N4 O
Calculated formula	C22 H15 I N4 O
SMILES	I/C(=C(n1nnnc1c1ccccc1)\c1ccccc1)C(=O)c1ccccc1
Title of publication	O-Transfer-facilitated cyclizations of propargylamides with TMSN3: selective synthesis of tetrazoles and dihydroimidazoles.
Authors of publication	Hu, Yancheng; Yi, Ruxia; Yu, Xinzhang; Xin, Xiaoyi; Wang, Chunxiang; Wan, Boshun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	84
Pages of publication	15398 - 15401
a	22.3839 ± 0.0014 Å
b	36.433 ± 0.002 Å
c	10.0332 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8182.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
206166 (current)	2018-02-04	cif/ Updating space group information in entries 4513766, 7036967, 7036968, 7036970, 7038038, 7100572, 7118054, 7223536.	7118054.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118054.cif
170156	2015-11-07	cif/ Adding structures of 7118054, 7118055 via cif-deposit CGI script.	7118054.cif