Crystallography Open Database

Information card for entry 1543768

Preview

Coordinates	1543768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 N4 O6 S
Calculated formula	C21 H12 N4 O6 S
SMILES	S1N=C(C2(Oc3c(O2)cccc3)C(=N1)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
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	7.9088 ± 0.0002 Å
b	13.4071 ± 0.0004 Å
c	9.205 ± 0.0003 Å
α	90°
β	93.738 ± 0.003°
γ	90°
Cell volume	973.97 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1543768.cif
184801	2016-08-04	cif/ Adding structures of 1543768 via cif-deposit CGI script.	1543768.cif