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Information card for entry 2017764
Preview
Coordinates | 2017764.cif |
---|---|
Structure factors | 2017764.hkl |
Original IUCr paper | HTML |
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017764.html
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