Crystallography Open Database

Information card for entry 1543767

Preview

Coordinates	1543767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N2 O2 S
Calculated formula	C21 H14 N2 O2 S
SMILES	s1nc(c(n1)C1(Oc2c(O1)cccc2)c1ccccc1)c1ccccc1
Title of publication	The Acid and/or Thermal Mediated Ring Contraction of 4H-1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazoles.
Authors of publication	Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	4056 - 4059
a	13.5638 ± 0.0004 Å
b	6.3615 ± 0.0002 Å
c	20.0924 ± 0.0007 Å
α	90°
β	101.767 ± 0.003°
γ	90°
Cell volume	1697.26 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187960 (current)	2016-11-06	cif/ Updating files of 1543767, 1543768, 1543769 Original log message: Adding full bibliography for 1543767--1543769.cif.	1543767.cif
184800	2016-08-04	cif/ Adding structures of 1543767 via cif-deposit CGI script.	1543767.cif