Crystallography Open Database

Information card for entry 7115021

Preview

Coordinates	7115021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O2 S
Calculated formula	C20 H17 N3 O2 S
SMILES	S1[C@@]2(N(N=C1c1ccccc1)C[C@H]1[C@@H]2C(=O)N(C1=O)C)c1ccccc1.S1[C@]2(N(N=C1c1ccccc1)C[C@@H]1[C@H]2C(=O)N(C1=O)C)c1ccccc1
Title of publication	A new tricyclic ring and a nitrogen‒sulfur analogue of the tri-pentagon bowl. Substituted 5,6,7,7a-tetrahydropyrrolo[2,1-b]-1,3,4-thiadiazole-endo-6,7-dicarboxyimides
Authors of publication	Butler, Richard N.; Smyth, Georgina M.; Cloonan (in part), Martin O.; McArdle, Patrick; Cunningham, Desmond
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1950
a	12.524 ± 0.002 Å
b	11.088 ± 0.003 Å
c	12.935 ± 0.002 Å
α	90°
β	99.75 ± 0.02°
γ	90°
Cell volume	1770.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.877
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115021.cif
118485	2014-06-30	cif/ Adding structures of 7115021 via cif-deposit CGI script.	7115021.cif