Crystallography Open Database

Information card for entry 4033764

Preview

Coordinates	4033764.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jslm421c
Formula	C22 H28 O Sn
Calculated formula	C22 H28 O Sn
SMILES	[Sn](C1(O)C2(c3ccccc3C1(c1ccccc21)CC)CC)(C)(C)C
Title of publication	C-C Bond-Forming and Bond-Breaking Processes from the Reaction of Diesters with Me<sub>3</sub>SnLi. Synthesis of Complex Bridged Polycycles and Dialkyl Aromatic Compounds.
Authors of publication	Martínez-García, Lucas; Lobato, Rubén; Prado, Gustavo; Monje, Pablo; Sardina, F. Javier; Paleo, M. Rita
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1887 - 1897
a	8.9654 ± 0.0002 Å
b	13.7149 ± 0.0003 Å
c	17.4475 ± 0.0004 Å
α	109.312 ± 0.001°
β	98.622 ± 0.001°
γ	100.714 ± 0.001°
Cell volume	1936.94 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
222339 (current)	2019-11-04	cif/ Adding structures of 4033764 via cif-deposit CGI script.	4033764.cif