Crystallography Open Database

Information card for entry 1503177

Preview

Coordinates	1503177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Cyclohexanoyldithieno[3,2-b:2',3'-d]pyrrole
Chemical name	N-Cyclohexanoyldithieno[3,2-b:2',3'-d]pyrrole
Formula	C15 H15 N O S2
Calculated formula	C15 H15 N O S2
SMILES	s1ccc2n(c3ccsc3c12)C(=O)C1CCCCC1
Title of publication	N-acyldithieno[3,2-b:2',3'-d]pyrroles: second generation dithieno[3,2-b:2',3'-d]pyrrole building blocks with stabilized energy levels.
Authors of publication	Evenson, Sean J.; Rasmussen, Seth C.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4054 - 4057
a	8.321 ± 0.003 Å
b	8.994 ± 0.003 Å
c	9.073 ± 0.003 Å
α	95.102 ± 0.005°
β	93.093 ± 0.005°
γ	92.926 ± 0.005°
Cell volume	674.3 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503177.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503177.cif
37062	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503175, 1503176, 1503177 via cif-deposit CGI script.	1503177.cif