Crystallography Open Database

Information card for entry 7126353

Preview

Coordinates	7126353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 Cl N3 S
Calculated formula	C21 H14 Cl N3 S
SMILES	Clc1c2c([nH]cc2Sc2n3ccccc3nc2c2ccccc2)ccc1
Title of publication	Catalyst and additive-free oxidative dual C-H sulfenylation of imidazoheterocycles with elemental sulfur using DMSO as a solvent and an oxidant.
Authors of publication	Guo, Tao; Wei, Xu-Ning; Zhang, Miao; Liu, Yu; Zhu, Li-Min; Zhao, Yun-Hui
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	43
Pages of publication	5751 - 5754
a	15.1373 ± 0.0014 Å
b	14.4119 ± 0.0013 Å
c	16.4702 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3593.1 ± 0.6 Å³
Cell temperature	242 ± 2 K
Ambient diffraction temperature	242 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	cukα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252696 (current)	2020-06-05	cif/ Updating files of 7126353, 7126354 Original log message: Adding full bibliography for 7126353--7126354.cif.	7126353.cif
250472	2020-04-08	cif/ Adding structures of 7126353, 7126354 via cif-deposit CGI script.	7126353.cif