Crystallography Open Database

Information card for entry 4104659

Preview

Coordinates	4104659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 N O4
Calculated formula	C35 H33 N O4
SMILES	O(C)c1cc2C3=C[C@]4(c5cc(OC)ccc5)c5c(OC)cccc5C[C@@H]4N(CCc4cc(O)c(cc4)c2cc1)C3.O(C)c1cc2C3=C[C@@]4(c5cc(OC)ccc5)c5c(OC)cccc5C[C@H]4N(CCc4cc(O)c(cc4)c2cc1)C3
Title of publication	Scalable Total Synthesis and Biological Evaluation of Haouamine A and Its Atropisomer
Authors of publication	Noah Z. Burns; Irina N. Krylova; Rami N. Hannoush; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9172 - 9173
a	10.538 ± 0.007 Å
b	28.664 ± 0.019 Å
c	9.364 ± 0.006 Å
α	90°
β	108.383 ± 0.01°
γ	90°
Cell volume	2684 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178792 (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 4/10/46.	4104659.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104659.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104659.cif
29685	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104659 via cif-deposit CGI script.	4104659.cif