Crystallography Open Database

Information card for entry 1505644

Preview

Coordinates	1505644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O S
Calculated formula	C14 H11 N O S
SMILES	O=C1N2C(Cc3c2cccc3)Cc2c1ccs2
Title of publication	Copper(II) carboxylate-promoted intramolecular carboamination of alkenes for the synthesis of polycyclic lactams.
Authors of publication	Fuller, Peter H.; Chemler, Sherry R.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	26
Pages of publication	5477 - 5480
a	10.3199 ± 0.0002 Å
b	6.1986 ± 0.0001 Å
c	18.0875 ± 0.0004 Å
α	90°
β	105.511 ± 0.001°
γ	90°
Cell volume	1114.9 ± 0.04 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	5
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	0.0756
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1505644.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505644.cif
45794	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 1505644 via cif-deposit CGI script.	1505644.cif