Crystallography Open Database

Information card for entry 7151400

Preview

Coordinates	7151400.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	PNOX
Formula	C24 H19 N O5
Calculated formula	C24 H19 N O5
SMILES	O1N([C@H](C[C@@]21OC(=O)c1c2cccc1)C(=O)c1ccc(cc1)OC)c1ccccc1.O1N([C@@H](C[C@]21OC(=O)c1c2cccc1)C(=O)c1ccc(cc1)OC)c1ccccc1
Title of publication	Spiroheterocycles from reaction of nitrones with methylene-γ-butyrolactones and some of their rearrangements
Authors of publication	Christophe Roussel; Rachid Fihi; Kabula Ciamala; Joël Vebrel; Touria Zair; Claude Riche
Journal of publication	Org. Biomol. Chem.
Year of publication	2003
Journal volume	1
Journal issue	15
Pages of publication	2689 - 2698
a	9.726 ± 0.003 Å
b	18.482 ± 0.005 Å
c	11.049 ± 0.003 Å
α	90°
β	102.86 ± 0.03°
γ	90°
Cell volume	1936.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0573
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections	1.039
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151400.cif
180300	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14.	7151400.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.	7151400.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 {}'	7151400.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7151400.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151400.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151400.cif