Crystallography Open Database

Information card for entry 1503175

Preview

Coordinates	1503175.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Octanoyldithieno[3,2-b:2',3'-d]pyrrole
Chemical name	N-Octanoyldithieno[3,2-b:2',3'-d]pyrrole
Formula	C16 H19 N O S2
Calculated formula	C16 H19 N O S2
SMILES	s1ccc2n(C(=O)CCCCCCC)c3ccsc3c12
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	8.07 ± 0.003 Å
b	10.917 ± 0.005 Å
c	17.772 ± 0.008 Å
α	90°
β	90.891 ± 0.008°
γ	90°
Cell volume	1565.5 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0733
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1503175.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503175.cif
37062	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503175, 1503176, 1503177 via cif-deposit CGI script.	1503175.cif