Crystallography Open Database

Information card for entry 2238883

Preview

Coordinates	2238883.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
Formula	C18 H16 Br N O3 S
Calculated formula	C18 H16 Br N O3 S
SMILES	CCC(=O)c1c2ccccc2n(c1CBr)S(=O)(=O)c1ccccc1
Title of publication	1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
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	o1802 - o1803
a	10.2772 ± 0.0007 Å
b	8.661 ± 0.0006 Å
c	18.898 ± 0.0014 Å
α	90°
β	90.676 ± 0.002°
γ	90°
Cell volume	1682 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1289
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	2238883.cif
92225	2014-01-12	cif/ Adding structures of 2238883 via cif-deposit CGI script.	2238883.cif