Crystallography Open Database

Information card for entry 4117329

Preview

Coordinates	4117329.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-41
Formula	C24 H27 Cl0 N
Calculated formula	C24 H27 N
SMILES	[C@@H](c1ccccn1)(c1ccccc1C)c1c(cccc1CCCC)C
Title of publication	Key Mechanistic Features of Enantioselective C-H Bond Activation Reactions Catalyzed by [(Chiral Mono-N-Protected Amino Acid)-Pd(II)] Complexes
Authors of publication	Djamaladdin G. Musaev; Alexey Kaledin; Bing-Feng Shi; Jin-Quan Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1690 - 1698
a	8.8002 ± 0.0012 Å
b	13.2695 ± 0.0019 Å
c	8.9052 ± 0.0013 Å
α	90°
β	113.995 ± 0.005°
γ	90°
Cell volume	950 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4117329.cif
178944	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117329.cif
74405	2013-02-27	cif/ Adding structures of 4117329 via cif-deposit CGI script.	4117329.cif