Crystallography Open Database

Information card for entry 4022550

Preview

Coordinates	4022550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O8
Calculated formula	C16 H20 O8
SMILES	C(=O)(OC)C12C3(C(=O)OC)CC(C(C(=O)OC)(C1)C3)(C(=O)OC)C2
Title of publication	Alternative Syntheses of the New D~2d~ Symmetric Tetramethyl Tricyclo- [3.3.0.0^3,7^]octane-1,3,5,7-tetracarboxylate
Authors of publication	Carles Ayats; Pelayo Camps; María D. Duque; Mercé Font-Bardia; M. Rosa Muñoz; Xavier Solans; Santiago Vázquez
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	8715 - 8718
a	12.707 ± 0.004 Å
b	13.653 ± 0.002 Å
c	19.07 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3308 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178404 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25.	4022550.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.	4022550.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4022550.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022550.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022550.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022550.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4022550.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022550.cif