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Information card for entry 2230191
Preview
| Coordinates | 2230191.cif |
|---|---|
| Structure factors | 2230191.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca- 2,4,6-trien-13-yl)ethan-1-one |
|---|---|
| Formula | C13 H14 N2 O2 S |
| Calculated formula | C13 H14 N2 O2 S |
| SMILES | S=C1N[C@@]2(Oc3c([C@H](N1)[C@@H]2C(=O)C)cccc3)C.S=C1N[C@]2(Oc3c([C@@H](N1)[C@H]2C(=O)C)cccc3)C |
| Title of publication | 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-trien-13-yl)ethanone |
| Authors of publication | Kurbanova, Malahat M.; Maharramov, Abel M.; Novruzova, Aysel B.; Gurbanov, Atash V.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1156 |
| a | 8.2382 ± 0.0005 Å |
| b | 19.1223 ± 0.0012 Å |
| c | 9.2209 ± 0.0006 Å |
| α | 90° |
| β | 114.623 ± 0.001° |
| γ | 90° |
| Cell volume | 1320.51 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1118 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.2109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230191.cif 2230191.hkl |
| 181223 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230191.cif 2230191.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230191.cif 2230191.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230191.cif 2230191.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. | 2230191.cif 2230191.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230191.cif 2230191.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230191.cif 2230191.hkl |
| 20271 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230191 via cif-deposit CGI script. |
2230191.cif |
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Users of the data should acknowledge the original authors of the
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