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Information card for entry 7054633
Preview
| Coordinates | 7054633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24.5 H18 N2 O7 |
|---|---|
| Calculated formula | C24.5 H18 N2 O7 |
| SMILES | c12cc(O)ccc2C=C(C2=C(C(NC(=O)N2)c2ccc(O)cc2)C(=O)OCC)C(=O)O1.CCCCC |
| Title of publication | Synthesis and mechanism of novel fluorescent coumarin-dihydropyrimidinone dyads obtained by Biginelli multicomponent reaction |
| Authors of publication | Vitório, Felipe; Pereira, Thiago Moreira; Castro, Rosane Nora; Guedes, Guilherme Pereira; Graebin, Cedric Stephan; Kümmerle, Arthur Eugen |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| a | 9.2503 ± 0.0005 Å |
| b | 10.679 ± 0.0006 Å |
| c | 13.4211 ± 0.0006 Å |
| α | 76.141 ± 0.002° |
| β | 77.031 ± 0.002° |
| γ | 64.664 ± 0.002° |
| Cell volume | 1152.1 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0992 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211691 (current) | 2018-10-29 | cif/7: Fixing Z values and formulae |
7054633.cif |
| 180100 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054633.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7054633.cif |
| 129709 | 2015-01-17 | cif/ Adding structures of 7054633 via cif-deposit CGI script. |
7054633.cif |
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Users of the data should acknowledge the original authors of the
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