Crystallography Open Database

Information card for entry 7126410

Preview

Coordinates	7126410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	O(C(=O)c1ncn(c2ccc(cc2)C)c1)CC
Title of publication	[3+1+1] type cyclization of ClCF<sub>2</sub>COONa for the assembly of imidazoles and tetrazoles via in situ generated isocyanides.
Authors of publication	Wang, Ya; Zhou, Yao; Song, Qiuling
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	45
Pages of publication	6106 - 6109
a	16.722 ± 0.004 Å
b	7.3514 ± 0.0016 Å
c	20.934 ± 0.004 Å
α	90°
β	102.85 ± 0.02°
γ	90°
Cell volume	2509 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation probe	x-ray
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
253823 (current)	2020-07-06	cif/ Updating files of 7126410, 7126411, 7126412 Original log message: Adding full bibliography for 7126410--7126412.cif.	7126410.cif
250953	2020-04-21	cif/ Adding structures of 7126410, 7126411, 7126412 via cif-deposit CGI script.	7126410.cif