Crystallography Open Database

Information card for entry 1506947

Preview

Coordinates	1506947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 O2 S
Calculated formula	C13 H16 N2 O2 S
SMILES	S(=O)(=O)(c1ncc(cc1)C)N1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1.S(=O)(=O)(c1ncc(cc1)C)N1[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
Title of publication	Notable coordination effects of 2-pyridinesulfonamides leading to efficient aziridination and selective aziridine ring opening.
Authors of publication	Han, Hoon; Bae, Imhyuck; Yoo, Eun Jeong; Lee, Junseong; Do, Youngkyu; Chang, Sukbok
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	4109 - 4112
a	6.36 ± 0.013 Å
b	7.68 ± 0.03 Å
c	14.36 ± 0.04 Å
α	89.06 ± 0.13°
β	79.77 ± 0.17°
γ	73.49 ± 0.13°
Cell volume	661 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.1092
Weighted residual factors for significantly intense reflections	0.2914
Weighted residual factors for all reflections included in the refinement	0.3048
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.	1506947.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506947.cif
51566	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506947 via cif-deposit CGI script.	1506947.cif