Crystallography Open Database

Information card for entry 2238834

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Structure parameters

Chemical name	(11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
Formula	C14 H13 N O S
Calculated formula	C14 H13 N O S
SMILES	O=C1CC[C@@H]2N1Cc1c(C2)sc2c1cccc2
Title of publication	(11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
Authors of publication	Vrábel, Viktor; Sivý, Július; Šafář, Peter; Kožíšek, Jozef
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1819 - o1820
a	9.3327 ± 0.0008 Å
b	12.4575 ± 0.0007 Å
c	10.3103 ± 0.0007 Å
α	90°
β	105.469 ± 0.008°
γ	90°
Cell volume	1155.27 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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.	2238834.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.	2238834.cif
92032	2014-01-12	cif/ Adding structures of 2238834 via cif-deposit CGI script.	2238834.cif