Crystallography Open Database

Information card for entry 4111045

Preview

Coordinates	4111045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 O5 Si
Calculated formula	C36 H46 O5 Si
SMILES	[C@@H]([C@@H]1O[C@]1(CCC=C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(O)c1c(ccc(c1CC(=C)C)OC)OC.[C@H]([C@H]1O[C@@]1(CCC=C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(O)c1c(ccc(c1CC(=C)C)OC)OC
Title of publication	Highly Convergent Three Component Benzyne Coupling: The Total Synthesis of ent-Clavilactone B
Authors of publication	Igor Larrosa; Marianne I. Da Silva; Patricio M. Gómez; Peter Hannen; Eunjung Ko; Steven R. Lenger; Simon R. Linke; Andrew J. P. White; Donna Wilton; Anthony G. M. Barrett
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14042 - 14043
a	9.5415 ± 0.0018 Å
b	13.767 ± 0.002 Å
c	14.084 ± 0.004 Å
α	88.852 ± 0.018°
β	72.68 ± 0.02°
γ	72.912 ± 0.015°
Cell volume	1683.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54248 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178881 (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 4/11/10.	4111045.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111045.cif
60569	2012-06-15	cif/ Adding structures of 4111045 via cif-deposit CGI script.	4111045.cif