Crystallography Open Database

Information card for entry 4513814

Preview

Coordinates	4513814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O3 S
Calculated formula	C13 H15 N O3 S
SMILES	C1(=O)CCC=C(C)N1S(=O)(=O)c1ccc(cc1)C
Title of publication	Correction to Enhanced Catalytic Performance of Indenediide Palladium Pincer Complexes for Cycloisomerization: Efficient Synthesis of Alkylidene Lactams
Authors of publication	Espinosa-Jalapa, Noel Ángel; Ke, Diandian; Nebra, Noel; Le Goanvic, Lucas; Mallet-Ladeira, Sonia; Monot, Julien; Martin-Vaca, Blanca; Bourissou, Didier
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	3
Pages of publication	1565
a	6.4715 ± 0.0003 Å
b	12.2935 ± 0.0005 Å
c	16.0625 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1277.89 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0331
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation probe	x-ray
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
181421 (current)	2016-04-04	cif/ Updating files of 4513808, 4513809, 4513810, 4513811, 4513812, 4513813, 4513814 Original log message: Adding full bibliography for 4513808--4513814.cif.	4513814.cif
176006	2016-02-05	cif/ Adding structures of 4513808, 4513809, 4513810, 4513811, 4513812, 4513813, 4513814 via cif-deposit CGI script.	4513814.cif