Crystallography Open Database

Information card for entry 4109295

Preview

Coordinates	4109295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br N2 O8
Calculated formula	C27 H23 Br N2 O8
SMILES	Brc1ccc(C(=O)OCc2c(ccc3c2[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C[C@@H](C3)C)C)cc1
Title of publication	Structure Elucidation and Enantioselective Total Synthesis of the Potent HMG-CoA Reductase Inhibitor FR901512 via Catalytic Asymmetric Nozaki-Hiyama Reactions
Authors of publication	Masahiro Inoue; Masahisa Nakada
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4164 - 4165
a	5.4978 ± 0.0003 Å
b	17.7771 ± 0.0007 Å
c	13.4393 ± 0.0006 Å
α	90°
β	101.985 ± 0.0015°
γ	90°
Cell volume	1284.86 ± 0.1 Å³
Cell temperature	173.1 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 significantly intense reflections	0.0285
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	0.674
Diffraction radiation wavelength	0.71075 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.	4109295.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109295.cif
58060	2012-05-24	cif/ Adding structures of 4109295 via cif-deposit CGI script.	4109295.cif