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Information card for entry 2017200
Preview
Coordinates | 2017200.cif |
---|---|
Structure factors | 2017200.hkl |
Original IUCr paper | HTML |
Chemical name | 6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5<i>H</i>-1,3- dioxolo[4,5-<i>g</i>]quinolin-8-one |
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Formula | C17 H13 N O5 |
Calculated formula | C17 H13 N O5 |
SMILES | O=C1CC(Nc2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 |
Title of publication | Conformational and configurational disorder in 6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinolin-8(5<i>H</i>)-one and 6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinolin-8-one: a hydrogen-bonded chain of rings and π-stacked hydrogen-bonded chains |
Authors of publication | Cuervo, Paola; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 7 |
Pages of publication | o326 - o330 |
a | 12.9403 ± 0.0004 Å |
b | 7.131 ± 0.0002 Å |
c | 14.7736 ± 0.0007 Å |
α | 90° |
β | 103.758 ± 0.0013° |
γ | 90° |
Cell volume | 1324.15 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0863 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1136 |
Weighted residual factors for all reflections included in the refinement | 0.1284 |
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 | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017200.html
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