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Information card for entry 4022377
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Coordinates | 4022377.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | spiro |
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Chemical name | 2,5-diphenyl-7methyl-1,5,6-triazaspiro[2,4]hepta-1,6-dien-4-one |
Formula | C17 H13 N3 O |
Calculated formula | C17 H13 N3 O |
SMILES | O=C1N(N=C(C)C21N=C2c1ccccc1)c1ccccc1 |
Title of publication | Spiro-fused (C2)-Azirino-(C4)-Pyrazolones - a New Heterocyclic System, Synthesis, Spectroscopic Studies and X-Ray Structure Analysis |
Authors of publication | Wolfgang Holzer; Rosa M. Claramunt; Marta Pérez-Torralba; Davide Guggi; Thomas H. Brehmer |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2003 |
Journal volume | 68 |
Pages of publication | 7943 - 7950 |
a | 8.115 ± 0.0003 Å |
b | 9.3 ± 0.0004 Å |
c | 9.695 ± 0.0004 Å |
α | 74.074 ± 0.002° |
β | 85.712 ± 0.003° |
γ | 85.968 ± 0.003° |
Cell volume | 700.68 ± 0.05 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0755 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1137 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022377.cif |
178401 | 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 4/02/23. |
4022377.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 {}' |
4022377.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022377.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022377.cif |
31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
4022377.cif |
17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4022377.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. |
4022377.cif |
430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022377.cif |
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