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Information card for entry 8102640
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| Coordinates | 8102640.cif |
|---|---|
| External links | PubChem |
| Formula | C21 H18 N2 O3 |
|---|---|
| Calculated formula | C21 H18 N2 O3 |
| SMILES | c1(ccccc1C1N(Cc2c(cccc2)O1)c1ccc(C)cc1)N(=O)=O |
| Title of publication | Crystal structure of 2-(2-nitrophenyl)-3-(p-tolyl)-3,4-dihydro-2H-1,3-benzoxazine, C21H18N2O3 |
| Authors of publication | Zi-Long Tang; Zhong-Hua Zhu; Chao-Yi Zhang; Wei-Wen Chen; Han-Wen Liu; Ke-Long Huang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 147 |
| a | 9.0481 ± 0.0007 Å |
| b | 10.2521 ± 0.0009 Å |
| c | 10.7292 ± 0.0009 Å |
| α | 66.675 ± 0.002° |
| β | 81.279 ± 0.002° |
| γ | 73.525 ± 0.002° |
| Cell volume | 875.53 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0767 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102640.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102640.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102640.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 {}' |
8102640.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102640.cif |
| 13379 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102640 via cif-deposit CGI script. |
8102640.cif |
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Users of the data should acknowledge the original authors of the
structural data.