Crystallography Open Database

Information card for entry 4113131

Preview

Coordinates	4113131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 O4
Calculated formula	C40 H44 O4
SMILES	[C@@H]1([C@H](CCCCC1)[C@@H]([C@H](CC(C)C)OC(=O)c1ccc(cc1)c1ccccc1)C)OC(=O)c1ccc(cc1)c1ccccc1.[C@H]1([C@@H](CCCCC1)[C@H]([C@@H](CC(C)C)OC(=O)c1ccc(cc1)c1ccccc1)C)OC(=O)c1ccc(cc1)c1ccccc1
Title of publication	Sequential Coupling of Zincated Hydrazone, Alkenylboronate, and Electrophile That Creates Several Contiguous Stereogenic Centers
Authors of publication	Masaharu Nakamura; Takuji Hatakeyama; Kenji Hara; Hiroki Fukudome; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14344 - 14345
a	9.744 ± 0.001 Å
b	12.409 ± 0.0008 Å
c	15.523 ± 0.0015 Å
α	91.937 ± 0.005°
β	105.989 ± 0.004°
γ	107.197 ± 0.005°
Cell volume	1710 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2585
Weighted residual factors for all reflections included in the refinement	0.283
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113131.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113131.cif
65552	2012-09-05	cif/ Adding structures of 4113131 via cif-deposit CGI script.	4113131.cif