Crystallography Open Database

Information card for entry 2238881

Preview

Coordinates	2238881.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>Z</i>)-3-(1-chloroprop-1-enyl)-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole
Formula	C18 H16 Cl N O2 S
Calculated formula	C18 H16 Cl N O2 S
SMILES	C/C=C(/c1c2ccccc2n(c1C)S(=O)(=O)c1ccccc1)Cl
Title of publication	(<i>Z</i>)-3-(1-Chloroprop-1-enyl)-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole
Authors of publication	Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1781
a	12.5204 ± 0.001 Å
b	10.4962 ± 0.0007 Å
c	12.983 ± 0.001 Å
α	90°
β	98.892 ± 0.002°
γ	90°
Cell volume	1685.7 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176798 (current)	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.	2238881.cif
92219	2014-01-12	cif/ Adding structures of 2238881 via cif-deposit CGI script.	2238881.cif