Crystallography Open Database

Information card for entry 4108127

Preview

Coordinates	4108127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O
Calculated formula	C15 H13 N O
SMILES	O[C@](C#Cc1ccccc1)(C)c1ncccc1
Title of publication	Aluminum-Catalyzed Asymmetric Alkylations of Pyridyl-Substituted Alkynyl Ketones with Dialkylzinc Reagents
Authors of publication	Donna K. Friel; Marc L. Snapper; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	9942 - 9951
a	9.3494 ± 0.0002 Å
b	9.6354 ± 0.0002 Å
c	13.2387 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1192.61 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108127.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108127.cif
56463	2012-05-11	cif/ Adding structures of 4108127 via cif-deposit CGI script.	4108127.cif