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Information card for entry 7215517
Preview
| Coordinates | 7215517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-(4-methoxyphenyl)-1H-isochromene-1-thione |
|---|---|
| Formula | C16 H12 O2 S |
| Calculated formula | C16 H12 O2 S |
| SMILES | S=c1oc(cc2ccccc12)c1ccc(OC)cc1 |
| Title of publication | Evaluation of intermolecular interactions in thioisocoumarin derivatives: the role of the sulfur atom in generating packing motifs |
| Authors of publication | Hathwar, Venkatesha R.; Manivel, P.; Nawaz Khan, F.; Guru Row, T. N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 284 - 291 |
| a | 7.5948 ± 0.0014 Å |
| b | 10.988 ± 0.002 Å |
| c | 15.526 ± 0.003 Å |
| α | 90° |
| β | 96.149 ± 0.003° |
| γ | 90° |
| Cell volume | 1288.2 ± 0.4 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200166 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218400 (current) | 2019-09-17 | cif/7/21/55/ Marked entries 7215515-7215519 as duplicates of entries 7200164-7200168. |
7215517.cif |
| 218399 | 2019-09-17 | cif/7/21/55/ Updated bibliographic information in entries 7215515-7215519. |
7215517.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215517.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' |
7215517.cif |
| 112508 | 2014-05-02 | cif/ Adding structures of 7215515, 7215516, 7215517, 7215518, 7215519 via cif-deposit CGI script. |
7215517.cif |
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Users of the data should acknowledge the original authors of the
structural data.