Crystallography Open Database

Information card for entry 1506310

Preview

Coordinates	1506310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N2 O3
Calculated formula	C30 H36 N2 O3
SMILES	O(C(=O)c1ccc(C(=C)[C@@H]([C@H](Nc2ccc(OC)cc2)c2cnccc2)CCCCCC)cc1)C.O(C(=O)c1ccc(C(=C)[C@H]([C@@H](Nc2ccc(OC)cc2)c2cnccc2)CCCCCC)cc1)C
Title of publication	Allylpalladium umpolung in the three-component coupling synthesis of homoallylic amines.
Authors of publication	Hopkins, Chad D.; Malinakova, Helena C.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	5971 - 5974
a	11.1854 ± 0.0015 Å
b	34.814 ± 0.005 Å
c	7.0886 ± 0.001 Å
α	90°
β	106.175 ± 0.002°
γ	90°
Cell volume	2651.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506310.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506310.cif
48178	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506310 via cif-deposit CGI script.	1506310.cif