Crystallography Open Database

Information card for entry 7157387

Preview

Coordinates	7157387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N4 S2
Calculated formula	C13 H14 N4 S2
SMILES	S1c2n(CCC1)cn[n+]2Cc1ccccc1.[S-]C#N
Title of publication	Fused azole-thiazolines via one-pot cyclization of functionalized N-heterocyclic carbene precursors.
Authors of publication	Teng, Qiaoqiao; Singh, Chandan; Han, Yuan; Huynh, Han Vinh
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	13
Pages of publication	2487 - 2491
a	9.035 ± 0.005 Å
b	11.727 ± 0.007 Å
c	13.103 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1388.3 ± 1.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
250363 (current)	2020-04-05	cif/ Updating files of 7157386, 7157387, 7157388, 7157389, 7157390 Original log message: Adding full bibliography for 7157386--7157390.cif.	7157387.cif
249266	2020-03-11	cif/ Adding structures of 7157386, 7157387, 7157388, 7157389, 7157390 via cif-deposit CGI script.	7157387.cif