Crystallography Open Database

Information card for entry 4113134

Preview

Coordinates	4113134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N3 O6
Calculated formula	C26 H25 N3 O6
SMILES	O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)N(c1ccc(OC)cc1)[C@H](C[C@@H](C=C)C)c1ccccc1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)N(c1ccc(OC)cc1)[C@@H](C[C@H](C=C)C)c1ccccc1
Title of publication	Highly Stereo- and Regioselective Ni-Catalyzed Homoallylation of Aldimines with Conjugated Dienes Promoted by Diethylzinc
Authors of publication	Masanari Kimura; Atsuko Miyachi; Keisuke Kojima; Shuji Tanaka; Yoshinao Tamaru
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14360 - 14361
a	9.021 ± 0.001 Å
b	11.1799 ± 0.0008 Å
c	13.772 ± 0.002 Å
α	104.489 ± 0.004°
β	106.513 ± 0.001°
γ	102.553 ± 0.002°
Cell volume	1225.5 ± 0.2 Å³
Cell temperature	294.2 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 significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.2053
Goodness-of-fit parameter for all reflections included in the refinement	2.025
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113134.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113134.cif
65555	2012-09-05	cif/ Adding structures of 4113134 via cif-deposit CGI script.	4113134.cif