Crystallography Open Database

Information card for entry 4106155

Preview

Coordinates	4106155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H43 N O8
Calculated formula	C31 H41 N O8
SMILES	O.O=CN[C@@H]1[C@@H](O)[C@H](OC(=O)C)[C@@]2([C@@H]3[C@H]([C@H]4[C@@](C5(OCCO5)CC4)(CC3=O)C)CCC2=C1)C.c1(ccccc1)C
Title of publication	Scalable Synthesis of Cortistatin A and Related Structures
Authors of publication	Jun Shi; Georg Manolikakes; Chien-Hung Yeh; Carlos A. Guerrero; Ryan A. Shenvi; Hiroki Shigehisa; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8014 - 8027
a	13.2979 ± 0.001 Å
b	32.381 ± 0.002 Å
c	7.3838 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3179.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.1943
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178807 (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 4/10/61.	4106155.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106155.cif
52946	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106155 via cif-deposit CGI script.	4106155.cif