Crystallography Open Database

Information card for entry 4119923

4119922 << 4119923 >> 4119924

Preview

Coordinates	4119923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 N O8
Calculated formula	C23 H31 N O8
SMILES	O1[C@@H]2[C@H](OC(=O)OC(C)(C)C)[C@]3(N([C@@H](C=C2C(=O)OC)[C@H]3C1)C(=O)OC(C)(C)C)C#CC.O1[C@H]2[C@@H](OC(=O)OC(C)(C)C)[C@@]3(N([C@H](C=C2C(=O)OC)[C@@H]3C1)C(=O)OC(C)(C)C)C#CC
Title of publication	Total Synthesis of (\±)-Gelsemoxonine
Authors of publication	Stefan Diethelm; Erick M. Carreira
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8500 - 8503
a	15.4759 ± 0.001 Å
b	12.6368 ± 0.0008 Å
c	12.476 ± 0.0008 Å
α	90°
β	100.839 ± 0.003°
γ	90°
Cell volume	2396.4 ± 0.3 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	0.041
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.657
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
178970 (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 4/11/99.	4119923.cif
104563	2014-03-11	cif/ Adding structures of 4119923 via cif-deposit CGI script.	4119923.cif