Crystallography Open Database

Information card for entry 4026606

Preview

Coordinates	4026606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O4
Calculated formula	C16 H14 N2 O4
SMILES	n1ccc([C@@H]2[C@@H]([C@H]([C@H]2C(=O)O)C(=O)O)c2ccncc2)cc1
Title of publication	Role of Anions in the Synthesis of Cyclobutane Derivatives via [2 + 2] Cycloaddition Reaction in the Solid State and Their Isomerization in Solution
Authors of publication	Goutam Kumar Kole; Geok Kheng Tan; Jagadese J. Vittal
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7860 - 7865
a	14.723 ± 0.002 Å
b	9.6367 ± 0.0014 Å
c	10.5485 ± 0.0016 Å
α	90°
β	118.305 ± 0.003°
γ	90°
Cell volume	1317.7 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1417
Residual factor for significantly intense reflections	0.1405
Weighted residual factors for significantly intense reflections	0.344
Weighted residual factors for all reflections included in the refinement	0.3471
Goodness-of-fit parameter for all reflections included in the refinement	1.666
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
178445 (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 4/02/66.	4026606.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4026606.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026606.cif
39722	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026606 via cif-deposit CGI script.	4026606.cif