Crystallography Open Database

Information card for entry 4109303

Preview

Coordinates	4109303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O5
Calculated formula	C19 H23 N O5
SMILES	O1[C@@]2(C(=C([C@]1(C=C2)C)C(=O)[O-])C(=O)OC)C.[NH3+][C@@H](C)c1ccccc1
Title of publication	Total Synthesis of Dimeric Pyrrole-Imidazole Alkaloids: Sceptrin, Ageliferin, Nagelamide E, Oxysceptrin, Nakamuric Acid, and the Axinellamine Carbon Skeleton
Authors of publication	Daniel P. O'Malley; Ke Li; Michael Maue; Alexandros L. Zografos; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4762 - 4775
a	6.3059 ± 0.0013 Å
b	13.827 ± 0.003 Å
c	21.217 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1849.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178839 (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 4/10/93.	4109303.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109303.cif
58068	2012-05-24	cif/ Adding structures of 4109303 via cif-deposit CGI script.	4109303.cif