Crystallography Open Database

Information card for entry 4513808

Preview

Coordinates	4513808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O3 S
Calculated formula	C14 H17 N O3 S
SMILES	C1(=O)CCCCC(=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	6.1084 ± 0.0005 Å
b	14.9045 ± 0.0014 Å
c	15.5068 ± 0.0014 Å
α	85.229 ± 0.004°
β	81.551 ± 0.003°
γ	83.644 ± 0.004°
Cell volume	1384.7 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	4513808.cif
176006	2016-02-05	cif/ Adding structures of 4513808, 4513809, 4513810, 4513811, 4513812, 4513813, 4513814 via cif-deposit CGI script.	4513808.cif