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Information card for entry 1501889
Preview
| Coordinates | 1501889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H32 N6 O7 S |
|---|---|
| Calculated formula | C49 H32 N6 O7 S |
| SMILES | S(c1nc2cc(n1)Oc1cc(Oc3cc(Oc4cccc(Oc5cccc(Oc6cc(Oc7cccc(O2)c7)nc(n6)c2ccccc2)c5)c4)nc(n3)c2ccccc2)ccc1)C |
| Title of publication | Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state structures. |
| Authors of publication | Van Rossom, Wim; Robeyns, Koen; Ovaere, Magriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 126 - 129 |
| a | 15.0733 ± 0.0013 Å |
| b | 19.7051 ± 0.0016 Å |
| c | 14.1933 ± 0.0011 Å |
| α | 90° |
| β | 104.311 ± 0.003° |
| γ | 90° |
| Cell volume | 4084.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1195 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1696 |
| Weighted residual factors for all reflections included in the refinement | 0.1875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501889.cif |
| 176729 | 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 1. |
1501889.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501889.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501889.cif |
| 35231 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501886, 1501887, 1501888, 1501889 via cif-deposit CGI script. |
1501889.cif |
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