Crystallography Open Database

Information card for entry 1507647

Preview

Coordinates	1507647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N O S
Calculated formula	C8 H11 N O S
SMILES	S(CCc1ccccc1)(N)=O
Title of publication	Reactivity of nitroxyl-derived sulfinamides.
Authors of publication	Keceli, Gizem; Toscano, John P.
Journal of publication	Biochemistry
Year of publication	2012
Journal volume	51
Journal issue	20
Pages of publication	4206 - 4216
a	13.9432 ± 0.0007 Å
b	5.24461 ± 0.00018 Å
c	11.9405 ± 0.0005 Å
α	90°
β	105.094 ± 0.005°
γ	90°
Cell volume	843.04 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.036
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507647.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507647.cif
59744	2012-06-13	cif/ Adding structures of 1507647 via cif-deposit CGI script.	1507647.cif