Crystallography Open Database

Information card for entry 1519004

1519003 << 1519004 >> 1519005

Preview

Coordinates	1519004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O2 S
Calculated formula	C17 H23 N O2 S
SMILES	S(=O)(=O)(N1C[C@@H]2CC[C@@H]3[C@]([C@H]2C3)(C)C1)c1ccc(cc1)C
Title of publication	Visible-Light-Promoted Remote C(sp3)‒H Amidation and Chlorination
Authors of publication	Qin, Qixue; Yu, Shouyun
Journal of publication	Organic Letters
Year of publication	2015
Pages of publication	150408101742008
a	6.215 ± 0.0012 Å
b	12.921 ± 0.003 Å
c	20.161 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1619 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1519004.cif
135159	2015-04-09	cif/ Adding structures of 1519004 via cif-deposit CGI script.	1519004.cif