Crystallography Open Database

Information card for entry 8102452

Preview

Coordinates	8102452.cif

Structure parameters

Chemical name	Crystal structure of (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxoisochroman-7-carboxylic acid
Formula	C13 H14 O6
Calculated formula	C13 H14 O6
SMILES	C1(=O)c2c(c(C(=O)O)c(c(C)c2[C@H](C)[C@@H](C)O1)O)O
Title of publication	Crystal structure of (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxoisochroman-7-carboxylic acid, C13H14O6
Authors of publication	Hong Chang; Xiang Li; Jing Fu; Kui Cheng; Yong-Hao Ye; Jian-Hua Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	425
a	9.1036 ± 0.0018 Å
b	10.325 ± 0.002 Å
c	26.343 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2476.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0488
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176728 (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 8.	8102452.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102452.cif
13191	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102452 via cif-deposit CGI script.	8102452.cif