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Information card for entry 4507108
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4507108.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | EH-6-65-12 3,5-Me2-4-Cl-pyrazole, 3-MeO-4-HO-PhCOOH |
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Formula | C13 H15 Cl N2 O4 |
Calculated formula | C13 H15 Cl N2 O4 |
SMILES | Clc1c(n[nH]c1C)C.c1(C(=O)O)cc(OC)c(O)cc1 |
Title of publication | Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform |
Authors of publication | Aakeröy, Christer B.; Hurley, Evan P.; Desper, John |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 5806 |
a | 12.8138 ± 0.0007 Å |
b | 7.2047 ± 0.0004 Å |
c | 15.2522 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1408.08 ± 0.14 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.0975 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4507108.html
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structural data.