Crystallography Open Database

Information card for entry 1508654

Preview

Coordinates	1508654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 O5
Calculated formula	C18 H32 O5
SMILES	O(C(=O)C[C@@H](O)C(C(=O)[C@@H]([C@H](O)[C@@H](C=C)C)C)(C)C)C(C)(C)C.O(C(=O)C[C@H](O)C(C(=O)[C@H]([C@@H](O)[C@H](C=C)C)C)(C)C)C(C)(C)C
Title of publication	An "aprotic" Tamao oxidation/syn-selective tautomerization reaction for the efficient synthesis of the C1-C9 fragment of fludelone.
Authors of publication	Harrison, Tyler J.; Rabbat, Philippe M. A.; Leighton, James L.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	4890 - 4893
a	10.6813 ± 0.0006 Å
b	16.8095 ± 0.001 Å
c	21.7327 ± 0.0013 Å
α	90°
β	95.302 ± 0.001°
γ	90°
Cell volume	3885.4 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1508654.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508654.cif
72140	2013-01-21	cif/ Adding structures of 1508654 via cif-deposit CGI script.	1508654.cif