Crystallography Open Database

Information card for entry 4123795

Preview

Coordinates	4123795.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 through a Spirocyclopropane Isoxazolidine Ring Contraction.
Authors of publication	Diethelm, Stefan; Carreira, Erick M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	6084 - 6096
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123795.cif
137995	2015-06-04	cif/ Adding structures of 4123795 via cif-deposit CGI script.	4123795.cif