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Information card for entry 2018793
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| Coordinates | 2018793.cif |
|---|---|
| Structure factors | 2018793.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 9-deazahypoxanthine |
|---|---|
| Chemical name | 3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidin-4(5<i>H</i>)-one |
| Formula | C6 H5 N3 O |
| Calculated formula | C6 H5 N3 O |
| SMILES | [nH]1cnc2c(c1=O)[nH]cc2 |
| Title of publication | Infinite ladder-like chains organized into a three-dimensional zigzag supramolecular architecture in 9-deazahypoxanthine |
| Authors of publication | Novotná, Radka; Trávníček, Zdeněk |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 158 - 161 |
| a | 4.8315 ± 0.0012 Å |
| b | 19.976 ± 0.005 Å |
| c | 6.3551 ± 0.0013 Å |
| α | 90° |
| β | 104.69 ± 0.02° |
| γ | 90° |
| Cell volume | 593.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018793.cif 2018793.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018793.cif 2018793.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018793.cif 2018793.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018793.cif 2018793.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018793.cif 2018793.hkl |
| 75420 | 2013-03-09 | cif/ Adding structures of 2018793 via cif-deposit CGI script. |
2018793.cif |
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Users of the data should acknowledge the original authors of the
structural data.