Crystallography Open Database

Information card for entry 4026725

Preview

Coordinates	4026725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17
Calculated formula	C22 H18
SMILES	c12ccccc1[C@@H]1CCc3ccccc3[C@@H]1c1ccccc21
Title of publication	Diastereoselective Friedel-Crafts Alkylation of Hydronaphthalenes
Authors of publication	Jennifer Tsoung; Katja Krämer; Adam Zajdlik; Clemence Liébert; Mark Lautens
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9031 - 9045
a	10.08 ± 0.0005 Å
b	7.0463 ± 0.0003 Å
c	11.1384 ± 0.0006 Å
α	90°
β	107.995 ± 0.002°
γ	90°
Cell volume	752.42 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178446 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026725.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026725.cif
40800	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026725 via cif-deposit CGI script.	4026725.cif