Crystallography Open Database

Information card for entry 1515574

Preview

Coordinates	1515574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 O5
Calculated formula	C17 H26 O5
SMILES	C1(=O)CCC[C@H]2[C@@H]([C@@H](CC[C@H]12)CC(=O)OCC)C(=O)OCC.C1(=O)CCC[C@@H]2[C@H]([C@H](CC[C@@H]12)CC(=O)OCC)C(=O)OCC
Title of publication	Synthesis of natural-product-like scaffolds in unprecedented efficiency via a 12-fold branching pathway
Authors of publication	Robbins, Diane; Newton, Annabella F.; Gignoux, Camille; Legeay, Jean-Christophe; Sinclair, Alex; Rejzek, Martin; Laxon, Carly A.; Yalamanchili, Sai K.; Lewis, William; O'Connell, Maria A.; Stockman, Robert A.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2232
a	12.942 ± 0.002 Å
b	5.7874 ± 0.001 Å
c	22.755 ± 0.004 Å
α	90°
β	104.764 ± 0.003°
γ	90°
Cell volume	1648.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.1409
Residual factor for significantly intense reflections	0.1351
Weighted residual factors for significantly intense reflections	0.2264
Weighted residual factors for all reflections included in the refinement	0.2285
Goodness-of-fit parameter for all reflections included in the refinement	1.401
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
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.	1515574.cif
111867	2014-04-28	cif/ Adding structures of 1515574 via cif-deposit CGI script.	1515574.cif