Crystallography Open Database

Information card for entry 4109545

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Structure parameters

Formula	C28 H50 N4 O2
Calculated formula	C28 H50 N4 O2
SMILES	O=C1N([C@@H]([C@H](N1C(C)(C)C)C=C)CC[C@H]1N(C(=O)N([C@@H]1C=C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	A Pd(0)-Catalyzed Diamination of Terminal Olefins at Allylic and Homoallylic Carbons via Formal C-H Activation under Solvent-Free Conditions
Authors of publication	Haifeng Du; Weicheng Yuan; Baoguo Zhao; Yian Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7496 - 7497
a	15.5328 ± 0.0006 Å
b	15.6066 ± 0.0006 Å
c	24.5182 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5943.6 ± 0.4 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	0.0966
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109545.cif
178841	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 4/10/95.	4109545.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109545.cif
58322	2012-05-28	cif/ Adding structures of 4109545 via cif-deposit CGI script.	4109545.cif