Crystallography Open Database

Information card for entry 2238662

Preview

Structure parameters

Chemical name	(6,6-Dimethyl-1-phenyl-6,7-dihydro-5<i>H</i>-pyrrolizin-2-yl)(thiophen-2-yl)methanone
Formula	C20 H19 N O S
Calculated formula	C20 H19 N O S
SMILES	O=C(c1cn2c(c1c1ccccc1)CC(C2)(C)C)c1cccs1
Title of publication	(6,6-Dimethyl-1-phenyl-6,7-dihydro-5<i>H</i>-pyrrolizin-2-yl)(thiophen-2-yl)methanone
Authors of publication	Liu, Yu-min; Zhong, Jia-liang; Sun, Wen-xia; Zhang, Fu-li; Liu, He
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1513
a	16.251 ± 0.003 Å
b	10.473 ± 0.002 Å
c	19.973 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3399.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238662.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238662.cif
89612	2013-11-06	cif/ Adding structures of 2238662 via cif-deposit CGI script.	2238662.cif