Crystallography Open Database

Information card for entry 4107190

Preview

Coordinates	4107190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 N O4 S Si
Calculated formula	C27 H39 N O4 S Si
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1C(=O)[C@@]2([C@H](C(=C(CC2)O[Si](C(C)(C)C)(C)C)C)C#CC)CCC1
Title of publication	Total Synthesis of the Spirocyclic Imine Marine Toxin (-)-Gymnodimine and an Unnatural C4-Epimer
Authors of publication	Ke Kong; Ziad Moussa; Changsuk Lee; Daniel Romo
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19844 - 19856
a	14.3818 ± 0.0006 Å
b	6.4515 ± 0.0003 Å
c	15.0178 ± 0.0006 Å
α	90°
β	103.037 ± 0.002°
γ	90°
Cell volume	1357.5 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
178817 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71.	4107190.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107190.cif
54842	2012-04-30	cif/ Adding structures of 4107190 via cif-deposit CGI script.	4107190.cif