Crystallography Open Database

Information card for entry 1543769

Preview

Coordinates	1543769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N3 O5 S
Calculated formula	C22 H15 N3 O5 S
SMILES	s1nc(c(n1)C1(Oc2c(O1)cccc2)c1ccc(OC)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	7.5707 ± 0.0004 Å
b	6.8326 ± 0.0003 Å
c	37.456 ± 0.003 Å
α	90°
β	94.606 ± 0.006°
γ	90°
Cell volume	1931.3 ± 0.2 Å³
Cell temperature	101.7 ± 0.3 K
Ambient diffraction temperature	101.7 ± 0.3 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	0.0459
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
187960 (current)	2016-11-06	cif/ Updating files of 1543767, 1543768, 1543769 Original log message: Adding full bibliography for 1543767--1543769.cif.	1543769.cif
184802	2016-08-04	cif/ Adding structures of 1543769 via cif-deposit CGI script.	1543769.cif