Crystallography Open Database

Information card for entry 1502152

Preview

Coordinates	1502152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N3 O2 S
Calculated formula	C14 H19 N3 O2 S
SMILES	S(=O)(=O)(n1nncc1CCCCC)c1ccc(C)cc1
Title of publication	Selective formation of 1,5-substituted sulfonyl triazoles using acetylides and sulfonyl azides.
Authors of publication	Meza-Aviña, Maria Elena; Patel, Mudita Kishor; Lee, Cylivia B.; Dietz, Thomas J.; Croatt, Mitchell P.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	2984 - 2987
a	8.1392 ± 0.001 Å
b	9.2199 ± 0.0011 Å
c	10.1987 ± 0.0012 Å
α	101.018 ± 0.001°
β	99.441 ± 0.001°
γ	93.082 ± 0.001°
Cell volume	738.19 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.044
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1146
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
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.	1502152.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502152.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502152.cif
35470	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502152 via cif-deposit CGI script.	1502152.cif