Crystallography Open Database

Information card for entry 1517230

Preview

Coordinates	1517230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 O4
Calculated formula	C18 H26 O4
SMILES	O1[C@H]2[C@@H]3[C@H]([C@@H]1CC(=CCC[C@]2(O)C)C)C(=O)CC[C@H]3C(=O)C.O1[C@@H]2[C@H]3[C@@H]([C@H]1CC(=CCC[C@@]2(O)C)C)C(=O)CC[C@@H]3C(=O)C
Title of publication	Total synthesis of the purported structure of sclerophytin f.
Authors of publication	Clark, J. Stephen; Delion, Laetitia; Farrugia, Louis J.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4300 - 4303
a	8.1038 ± 0.0002 Å
b	13.1776 ± 0.0003 Å
c	16.2542 ± 0.0004 Å
α	71.565 ± 0.001°
β	85.809 ± 0.001°
γ	75.309 ± 0.001°
Cell volume	1592.81 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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.	1517230.cif
123112	2014-09-06	cif/ Updating files of 1517229, 1517230, 1517231 Original log message: Adding full bibliography for 1517229--1517231.cif.	1517230.cif
120857	2014-07-29	cif/ Adding structures of 1517230 via cif-deposit CGI script.	1517230.cif