Crystallography Open Database

Information card for entry 2238807

Preview

Coordinates	2238807.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]benzenesulfonamide
Formula	C14 H13 N O4 S
Calculated formula	C14 H13 N O4 S
SMILES	O=S(=O)(c1ccccc1)NCc1ccc2c(c1)OCO2
Title of publication	<i>N</i>-[(1,3-Benzodioxol-5-yl)methyl]benzenesulfonamide: an analogue of capsaicin
Authors of publication	Maganhi, Stella H.; Tavares, Maurício T.; Damião, Mariana C. F. C. B.; Parise Filho, Roberto
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1700
a	18.0158 ± 0.0004 Å
b	5.9346 ± 0.0001 Å
c	25.548 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2731.5 ± 0.11 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0774
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	2238807.cif
91224	2013-12-09	cif/ Adding structures of 2238807 via cif-deposit CGI script.	2238807.cif