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Information card for entry 4114989
Preview
| Coordinates | 4114989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 O2 |
|---|---|
| Calculated formula | C21 H18 O2 |
| SMILES | O=C1[C@]2([C@@H](C(=O)C(=C1)C)C2(c1ccccc1)c1ccccc1)C.O=C1[C@@]2([C@H](C(=O)C(=C1)C)C2(c1ccccc1)c1ccccc1)C |
| Title of publication | Substituent Effects on the Stereochemistry in the [2 + 2] Photocycloaddition Reaction of Homobenzoquinone Derivative with Variously Substituted Alkenes and Alkynes |
| Authors of publication | Ken Kokubo; Hiroshi Yamaguchi; Tatsuya Kawamoto; Takumi Oshima |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 8912 - 8921 |
| a | 12.32 ± 0.01 Å |
| b | 16.69 ± 0.01 Å |
| c | 8.076 ± 0.003 Å |
| α | 90.04 ± 0.05° |
| β | 94.64 ± 0.05° |
| γ | 90.11 ± 0.07° |
| Cell volume | 1655.1 ± 1.8 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Goodness-of-fit parameter for significantly intense reflections | 1.215 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoK-alpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178920 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/49. |
4114989.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. |
4114989.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114989.cif |
| 68373 | 2012-10-25 | cif/ Adding structures of 4114989 via cif-deposit CGI script. |
4114989.cif |
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