Crystallography Open Database

Information card for entry 8103294

Preview

Coordinates	8103294.cif

Structure parameters

Formula	C11 H14 O5
Calculated formula	C11 H14 O5
SMILES	COc1ccc(cc1)[C@H]([C@@H](C(=O)OC)O)O
Title of publication	Crystal structure of (2R,3S)-methyl 2,3-dihydroxy-3-(4-methoxyphenyl)propanoate, C11H14O5
Authors of publication	Peng Liu; Hai-Bo Wang; Ping-An Wang; Xue-Ying Liu; Xiang-Yang Qin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	27
a	7.7699 ± 0.0015 Å
b	5.7057 ± 0.0011 Å
c	12.719 ± 0.002 Å
α	90°
β	101.316 ± 0.003°
γ	90°
Cell volume	552.91 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103294.cif
176728	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.	8103294.cif
52259	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103294 via cif-deposit CGI script.	8103294.cif