Crystallography Open Database

Information card for entry 4029959

Preview

Coordinates	4029959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H45 N O5 S Si
Calculated formula	C29 H45 N O5 S Si
SMILES	[C@]1(C[C@H](C[C@@H](CC[C@@H](C#C)C)O1)O[Si](C)(C)C(C)(C)C)([C@H]1CSC(=O)N1Cc1ccc(cc1)OC)OC
Title of publication	Total Synthesis of (+)-18-epi-Latrunculol A: Development of a Synthetic Route.
Authors of publication	Williams, Brett D.; Smith, 3rd, Amos B
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9284 - 9296
a	7.9222 ± 0.0004 Å
b	9.853 ± 0.0004 Å
c	20.0514 ± 0.001 Å
α	90°
β	92.404 ± 0.002°
γ	90°
Cell volume	1563.78 ± 0.13 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0453
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029959.cif
124819	2014-10-06	cif/ Updating files of 4029959, 4029960 Original log message: Adding full bibliography for 4029959--4029960.cif.	4029959.cif
124129	2014-09-23	cif/ Adding structures of 4029959 via cif-deposit CGI script.	4029959.cif