Crystallography Open Database

Information card for entry 1513144

Preview

Coordinates	1513144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O4
Calculated formula	C17 H16 O4
SMILES	O1C2=CC(=O)CC[C@@]32CC2=CC(=O)C=C[C@]42O[C@H]4[C@]1(C3)C.O1C2=CC(=O)CC[C@]32CC2=CC(=O)C=C[C@@]42O[C@@H]4[C@@]1(C3)C
Title of publication	Iodobenzene-Catalyzed Oxabicyclo[3.2.1]octane and [4.2.1]Nonane Synthesis via Cascade C‒O/C‒C Formation
Authors of publication	Ngatimin, Marsewi; Frey, Raphael; Levens, Alison; Nakano, Yuji; Kowalczyk, Marcin; Konstas, Kristina; Hutt, Oliver E.; Lupton, David W.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5858
a	14.2105 ± 0.0009 Å
b	12.8932 ± 0.0008 Å
c	7.697 ± 0.0005 Å
α	90°
β	102.363 ± 0.007°
γ	90°
Cell volume	1377.53 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0555
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1513144.cif
91722	2013-12-13	cif/ Adding structures of 1513143, 1513144 via cif-deposit CGI script.	1513144.cif