Crystallography Open Database

Information card for entry 1503805

Preview

Coordinates	1503805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 Br3 O8
Calculated formula	C39 H45 Br3 O8
SMILES	Brc1ccc(C(=O)O[C@@H](CCCCCCCCCC)[C@H](CC[C@H](CC(=O)OC)OC(=O)c2ccc(Br)cc2)OC(=O)c2ccc(Br)cc2)cc1
Title of publication	Enantioselective synthesis of schulzeines B and C via a beta-lactone-derived surrogate for bishomoserine aldehyde.
Authors of publication	Liu, Gang; Romo, Daniel
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	1143 - 1146
a	18.044 ± 0.005 Å
b	5.7815 ± 0.0015 Å
c	19.613 ± 0.005 Å
α	90°
β	106.439 ± 0.011°
γ	90°
Cell volume	1962.4 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1657
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503805.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503805.cif
39095	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503805 via cif-deposit CGI script.	1503805.cif