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Information card for entry 1504280
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| Coordinates | 1504280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclophane |
|---|---|
| Chemical name | 6,6'-Dimethylsulfanyl-4-oxo-4,5-dihydro -monoxa[4.3](1,4)(1',5')-1H-pyrazolo[3,4-d] pyrimidinophane |
| Formula | C18 H20 N8 O2 S2 |
| Calculated formula | C18 H20 N8 O2 S2 |
| SMILES | c1(nc2c3c(n(CCCn4c5c(c(=O)n(c(n5)SC)CCCO2)cn4)nc3)n1)SC |
| Title of publication | Pyrazolo[3,4-d]pyrimidinophanes: convenient synthesis of a new class of cyclophane and X-ray structure of the first representative. |
| Authors of publication | Avasthi, Kamlakar; Ansari, Amantullah; Tewari, Ashish K.; Kant, Ruchir; Maulik, Prakas R. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 5290 - 5293 |
| a | 13.075 ± 0.003 Å |
| b | 16.85 ± 0.01 Å |
| c | 9.3 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2049 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504280.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504280.cif |
| 39568 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504280 via cif-deposit CGI script. |
1504280.cif |
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Users of the data should acknowledge the original authors of the
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