Crystallography Open Database

Information card for entry 4109983

Preview

Coordinates	4109983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 Br N4 O11
Calculated formula	C37 H45 Br N4 O11
SMILES	Brc1cccc2[C@]3(C(=O)N(c12)COC)c1oc(nc1C(=O)OC)[C@H](C(C)C)NC(=O)[C@H](Cc1cc3c(cc1)O)NC(=O)OC(C)(C)C.O=C(OCC)C
Title of publication	An Expedient Formal Total Synthesis of (-)-Diazonamide A via a Powerful, Stereoselective O-Aryl to C-Aryl Migration To Form the C10 Quaternary Center
Authors of publication	Chi-Ming Cheung; Frederick W. Goldberg; Philip Magnus; Claire J. Russell; Rachel Turnbull; Vince Lynch
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12320 - 12327
a	10.6274 ± 0.0003 Å
b	11.7059 ± 0.0004 Å
c	15.3407 ± 0.0006 Å
α	90°
β	93.78 ± 0.001°
γ	90°
Cell volume	1904.28 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178845 (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 4/10/99.	4109983.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109983.cif
58762	2012-05-30	cif/ Adding structures of 4109983 via cif-deposit CGI script.	4109983.cif