Crystallography Open Database

Information card for entry 4026224

Preview

Coordinates	4026224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Br O4
Calculated formula	C26 H27 Br O4
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@]3(CC=C4[C@@]5(O[C@@]6(CCCC(=O)C6=C4)CC5)[C@@H]3CC2)C)cc1
Title of publication	Total Synthesis of Cortistatins A and J
Authors of publication	Shuji Yamashita; Kentaro Iso; Kazuki Kitajima; Masafumi Himuro; Masahiro Hirama
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2408 - 2425
a	21.235 ± 0.017 Å
b	8.271 ± 0.007 Å
c	13.904 ± 0.011 Å
α	90°
β	92.777 ± 0.011°
γ	90°
Cell volume	2439 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026224.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026224.cif
38574	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026224 via cif-deposit CGI script.	4026224.cif