Information card for entry 2212135
Common name |
3-Hydroxytropolone |
Chemical name |
2,7-dihydroxycyclohepta-2,4,6-trien-1-one |
Formula |
C7 H6 O3 |
Calculated formula |
C7 H6 O3 |
SMILES |
O=c1c(O)ccccc1O |
Title of publication |
3-Hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) |
Authors of publication |
Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
2 |
Pages of publication |
o941 - o943 |
a |
4.9981 ± 0.0019 Å |
b |
9.395 ± 0.003 Å |
c |
13.279 ± 0.005 Å |
α |
90° |
β |
96.9657 ± 0.0019° |
γ |
90° |
Cell volume |
618.9 ± 0.4 Å3 |
Cell temperature |
153.1 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 significantly intense reflections |
0.0357 |
Weighted residual factors for all reflections included in the refinement |
0.107 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.014 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2212135.html