Crystallography Open Database

Information card for entry 1507160

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Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	O1C(=O)c2ccccc2[C@H](OC(=O)C)[C@@H]1C
Title of publication	Asymmetric Synthesis of 4,8-Dihydroxyisochroman-1-one Polyketide Metabolites Using Chiral Hypervalent Iodine(III).
Authors of publication	Fujita, Morifumi; Mori, Kazuhiro; Shimogaki, Mio; Sugimura, Takashi
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1294 - 1297
a	5.5479 ± 0.0012 Å
b	8.1165 ± 0.0003 Å
c	25.0347 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1127.3 ± 0.2 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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 significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation wavelength	0.71069 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.	1507160.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.	1507160.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507160.cif
51892	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507160 via cif-deposit CGI script.	1507160.cif