Crystallography Open Database

Information card for entry 1518677

Preview

Coordinates	1518677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl2 N O S
Calculated formula	C19 H19 Cl2 N O S
SMILES	ClCCl.s1ccc(C2=C3Cc4c(cccc4)C(=O)NCC3CC2)c1
Title of publication	Rhodium-catalyzed C‒H functionalization-based approach to eight-membered lactams
Authors of publication	Wu, Shangze; Zeng, Rong; Fu, Chunling; Yu, Yihua; Zhang, Xue; Ma, Shengming
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2275
a	9.4678 ± 0.0014 Å
b	22.465 ± 0.003 Å
c	8.4857 ± 0.0014 Å
α	90°
β	94.892 ± 0.015°
γ	90°
Cell volume	1798.3 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1518677.cif
134894	2015-04-06	cif/ Updating files of 1518676, 1518677 Original log message: Adding full bibliography for 1518676--1518677.cif.	1518677.cif
131213	2015-02-06	cif/ Adding structures of 1518676, 1518677 via cif-deposit CGI script.	1518677.cif