Crystallography Open Database

Information card for entry 1503153

Preview

Coordinates	1503153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Br N2 O0 S
Calculated formula	C17 H23 Br N2 S
SMILES	Br/C=C(/CCCCCCCC)Sc1nc2c(cccc2)[nH]1
Title of publication	Copper-catalyzed synthesis of N-fused heterocycles through regioselective 1,2-aminothiolation of 1,1-dibromoalkenes.
Authors of publication	Xu, Hui; Zhang, Yin; Huang, Jianqiang; Chen, Wanzhi
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3704 - 3707
a	8.7689 ± 0.0003 Å
b	24.7018 ± 0.0006 Å
c	9.0693 ± 0.0004 Å
α	90°
β	112.788 ± 0.005°
γ	90°
Cell volume	1811.14 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1503153.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503153.cif
37044	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503152, 1503153 via cif-deposit CGI script.	1503153.cif