Crystallography Open Database

Information card for entry 1557973

Preview

Coordinates	1557973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 S
Calculated formula	C18 H20 S
SMILES	s1c2c(c3c1cccc3)C1(C(=C2)C(CCC1)(C)C)C
Title of publication	Palladium-catalysed 5-endo-trig allylic (hetero)arylation
Authors of publication	Singh, Bara; Bankar, Siddheshwar K.; Kumar, Ketan; Ramasastry, S. S. V.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	19
Pages of publication	4948 - 4953
a	10.0379 ± 0.0013 Å
b	9.5393 ± 0.0009 Å
c	16.2242 ± 0.0019 Å
α	90°
β	104.646 ± 0.012°
γ	90°
Cell volume	1503.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1534
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2911
Weighted residual factors for all reflections included in the refinement	0.3453
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
257328 (current)	2020-10-06	cif/ Updating files of 1557972, 1557973 Original log message: Adding full bibliography for 1557972--1557973.cif.	1557973.cif
252730	2020-06-05	cif/ Updating files of 1557972, 1557973 Original log message: Adding full bibliography for 1557972--1557973.cif.	1557973.cif
251336	2020-05-01	cif/ Adding structures of 1557972, 1557973 via cif-deposit CGI script.	1557973.cif