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Information card for entry 1551574
Preview
Coordinates | 1551574.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-(Bis(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl)benzoic acid |
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Formula | C30 H24 O9 |
Calculated formula | C30 H24 O9 |
SMILES | OC(=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.C1CCCO1 |
Title of publication | Synthesis and Crystal Structure of 4-(Bis(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl)benzoic Acid |
Authors of publication | DOCHEV, Stefan; ROLLER, Alexander; MILUNOVIC, Miljan; MANOLOV, Ilia |
Journal of publication | X-ray Structure Analysis Online |
Year of publication | 2017 |
Journal volume | 33 |
Journal issue | 0 |
Pages of publication | 53 |
a | 10.676 ± 0.002 Å |
b | 10.017 ± 0.002 Å |
c | 24.438 ± 0.006 Å |
α | 90° |
β | 100.89 ± 0.01° |
γ | 90° |
Cell volume | 2566.4 ± 0.9 Å3 |
Cell temperature | 130 K |
Ambient diffraction temperature | 130 K |
Number of distinct elements | 3 |
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 | 0.1119 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.135 |
Weighted residual factors for all reflections included in the refinement | 0.1579 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1551574.html
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