Crystallography Open Database

Information card for entry 7212981

Preview

Coordinates	7212981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 O10
Calculated formula	C24 H28 O10
SMILES	O1[C@H](C2(C=C(OC)C(=O)C(=C2)OC)[C@H]([C@@H]1c1cc(OC)c(OC(=O)C)c(OC)c1)C(=O)OC)C.O1[C@@H](C2(C=C(OC)C(=O)C(=C2)OC)[C@@H]([C@H]1c1cc(OC)c(OC(=O)C)c(OC)c1)C(=O)OC)C
Title of publication	A novel type of spiro compound formed by oxidative cross coupling of methyl sinapate with a syringyl lignin model compound. A model system for the β-1 pathway in lignin biosynthesis
Authors of publication	Setälä, Harri; Pajunen, Aarne; Rummakko, Petteri; Sipilä, Jussi; Brunow, Gösta
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	1999
Journal issue	4
Pages of publication	461
a	9.133 ± 0.002 Å
b	10.921 ± 0.002 Å
c	22.979 ± 0.005 Å
α	90°
β	91.29 ± 0.03°
γ	90°
Cell volume	2291.4 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1433
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for all reflections	0.2004
Weighted residual factors for significantly intense reflections	0.1651
Goodness-of-fit parameter for all reflections	1.027
Goodness-of-fit parameter for significantly intense reflections	1.243
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
180460 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/29.	7212981.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7212981.cif
95113	2014-01-28	cif/ Adding structures of 7212981 via cif-deposit CGI script.	7212981.cif