Crystallography Open Database

Information card for entry 7157390

Preview

Coordinates	7157390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 N2 S
Calculated formula	C11 H10 N2 S
SMILES	S1c2nccn2Cc2ccccc2C1
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	11.0937 ± 0.0007 Å
b	6.0127 ± 0.0004 Å
c	13.9608 ± 0.001 Å
α	90°
β	93.459 ± 0.005°
γ	90°
Cell volume	929.53 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
250363 (current)	2020-04-05	cif/ Updating files of 7157386, 7157387, 7157388, 7157389, 7157390 Original log message: Adding full bibliography for 7157386--7157390.cif.	7157390.cif
249266	2020-03-11	cif/ Adding structures of 7157386, 7157387, 7157388, 7157389, 7157390 via cif-deposit CGI script.	7157390.cif