Crystallography Open Database

Information card for entry 4120626

4120625 << 4120626 >> 4120627

Preview

Coordinates	4120626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H0 N2 O4
Calculated formula	C29 H32 N2 O7
SMILES	O=C1N2[C@H]3[C@](CC1)(CCO)C[C@@](O)([C@@H]1N(c4ccccc4[C@]31CC2)C(=O)OCc1ccccc1)C(=O)OC
Title of publication	Total Syntheses of (-)-Kopsifoline D and (-)-Deoxoapodine: Divergent Total Synthesis via Late-Stage Key Strategic Bond Formation.
Authors of publication	Lee, Kiyoun; Boger, Dale L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	3312
a	7.7075 ± 0.0003 Å
b	12.7478 ± 0.0006 Å
c	25.5515 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2510.53 ± 0.19 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	0.0377
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120626.cif
106634	2014-03-15	cif/ Adding structures of 4120626 via cif-deposit CGI script.	4120626.cif