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Information card for entry 7203887
Preview
| Coordinates | 7203887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C37 H30 N2 O5 |
|---|---|
| Calculated formula | C37 H30 N2 O5 |
| SMILES | O=C1N2c3ccccc3N1Cc1c(OC)ccc(c1)C(=O)c1cccc(c1)C(=O)c1cc(c(OC)cc1)C2.c1ccccc1 |
| Title of publication | Heterocalixarenes Part 3: Bis-oxo-bridged calix[1]cyclicurea[3]arene and calix[1]cyclicurea[1]pyridine[2]arenes. Synthesis, X-ray crystal structure and conformational analysis 1 |
| Authors of publication | Kumar, Subodh; Paul, Dharam; Hundal, Geeta; Hundal, Maninder Singh; Singh, Harjit |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2000 |
| Journal issue | 6 |
| Pages of publication | 1037 |
| a | 35.636 ± 0.004 Å |
| b | 9.226 ± 0.001 Å |
| c | 17.779 ± 0.002 Å |
| α | 90° |
| β | 92.64 ± 0.01° |
| γ | 90° |
| Cell volume | 5839.1 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1286 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections | 0.2484 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Goodness-of-fit parameter for all reflections | 0.994 |
| Goodness-of-fit parameter for significantly intense reflections | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203887.cif |
| 180369 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/38. |
7203887.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. |
7203887.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203887.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203887.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203887.cif |
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Users of the data should acknowledge the original authors of the
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