Crystallography Open Database

Information card for entry 7151936

7151935 << 7151936 >> 7151937

Preview

Coordinates	7151936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O3
Calculated formula	C12 H16 O3
SMILES	C1(=O)[C@@H]([C@@H]2CCC(=CC[C@H]1C(=O)O2)C)C
Title of publication	Studies on transannulation reactions across a nine-membered ring: the synthesis of natural product-like structures.
Authors of publication	Iqbal, Mudassar; Black, Richard J. G.; Winn, Joby; Reeder, Andrew T.; Blake, Alexander J.; Clarke, Paul A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	14
Pages of publication	5062 - 5078
a	10.396 ± 0.002 Å
b	10.88 ± 0.002 Å
c	19.224 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2174.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
180305 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19.	7151936.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151936.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151936.cif
23746	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7151936, 7151937 via cif-deposit CGI script.	7151936.cif