Crystallography Open Database

Information card for entry 4113136

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Structure parameters

Formula	C23 H27 N3 O6
Calculated formula	C23 H27 N3 O6
SMILES	O=C(N([C@@H](C[C@H](C=C)C)C(C)C)c1ccc(OC)cc1)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C(N([C@H](C[C@@H](C=C)C)C(C)C)c1ccc(OC)cc1)c1cc(N(=O)=O)cc(N(=O)=O)c1
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	9.87 ± 0.001 Å
b	11.484 ± 0.001 Å
c	11.648 ± 0.001 Å
α	81.769 ± 0.003°
β	79.671 ± 0.002°
γ	65.0219 ± 0.0008°
Cell volume	1174.01 ± 0.19 Å³
Cell temperature	296.2 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	0.054
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	2.012
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113136.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113136.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113136.cif
65557	2012-09-05	cif/ Adding structures of 4113136 via cif-deposit CGI script.	4113136.cif