Crystallography Open Database

Information card for entry 1507156

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Structure parameters

Formula	C11 H12 O3
Calculated formula	C11 H12 O3
SMILES	[C@@H]12[C@H]([C@H]3C(=O)O[C@@H]1[C@@H]1[C@H]3C=C[C@@H]1O2)C
Title of publication	Asymmetric synthesis of the oxygenated polycyclic system of (+)-harringtonolide.
Authors of publication	Abdelkafi, Hajer; Herson, Patrick; Nay, Bastien
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1270 - 1273
a	6.2522 ± 0.0005 Å
b	7.9375 ± 0.0006 Å
c	18.4228 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	914.27 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0551
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for all reflections	0.1316
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.9096
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507156.cif
176729	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.	1507156.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507156.cif
51888	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507156 via cif-deposit CGI script.	1507156.cif