Crystallography Open Database

Information card for entry 4111046

Preview

Coordinates	4111046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O8
Calculated formula	C27 H31 N O8
SMILES	[C@@H]([C@H]1O[C@@]1(CCC=C)COC(=O)c1ccc(cc1)N(=O)=O)(O)c1c(ccc(c1CC(=C)C)OC)OC.[C@H]([C@@H]1O[C@]1(CCC=C)COC(=O)c1ccc(cc1)N(=O)=O)(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	10.976 ± 0.002 Å
b	11.368 ± 0.002 Å
c	11.4464 ± 0.0018 Å
α	90.079 ± 0.014°
β	116.397 ± 0.017°
γ	101.338 ± 0.015°
Cell volume	1247.9 ± 0.4 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	0.0579
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
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.	4111046.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111046.cif
60570	2012-06-15	cif/ Adding structures of 4111046 via cif-deposit CGI script.	4111046.cif