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Information card for entry 2017764
Preview
| Coordinates | 2017764.cif |
|---|---|
| Structure factors | 2017764.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (9E)-9-benzylidene-3-methyl-2-(methylthio)-5-phenyl- 5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin- 4(3<i>H</i>)-one |
|---|---|
| Formula | C26 H25 N3 O S |
| Calculated formula | C26 H25 N3 O S |
| SMILES | n1c(n(c(=O)c2C(C3=C(/C(=C/c4ccccc4)CCC3)Nc12)c1ccccc1)C)SC |
| Title of publication | (9<i>E</i>)-9-Benzylidene-3-methyl-2-methylsulfanyl-5-phenyl-5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded bilayers |
| Authors of publication | Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o389 - o391 |
| a | 8.382 ± 0.002 Å |
| b | 10.777 ± 0.003 Å |
| c | 12.745 ± 0.004 Å |
| α | 73.18 ± 0.03° |
| β | 85.13 ± 0.04° |
| γ | 76.43 ± 0.03° |
| Cell volume | 1071.1 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017764.cif 2017764.hkl |
| 180846 | 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 2/01/77. |
2017764.cif 2017764.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. |
2017764.cif 2017764.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017764.cif 2017764.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. | 2017764.cif 2017764.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017764.cif 2017764.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017764.cif 2017764.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017764.cif |
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Users of the data should acknowledge the original authors of the
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