Information card for entry 2217725
Chemical name |
4-[(5<i>R</i>*,10<i>bR</i>*)-2-Methyl-1,10b-dihydropyrazolo[1,5- <i>c</i>][1,3]benzoxazin-5-yl]benzoic acid |
Formula |
C18 H16 N2 O3 |
Calculated formula |
C18 H16 N2 O3 |
SMILES |
C1C(=NN2[C@@H](Oc3ccccc3[C@H]12)c1ccc(cc1)C(=O)O)C.C1C(=NN2[C@H](Oc3ccccc3[C@@H]12)c1ccc(cc1)C(=O)O)C |
Title of publication |
4-[(5<i>R</i>*,10b<i>R</i>*)-2-Methyl-1,10b-dihydropyrazolo[1,5-<i>c</i>][1,3]benzoxazin-5-yl]benzoic acid |
Authors of publication |
Kettmann, Viktor; Světlík, Jan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
3 |
Pages of publication |
o563 |
a |
6.638 ± 0.002 Å |
b |
10.997 ± 0.003 Å |
c |
11.141 ± 0.003 Å |
α |
70.78 ± 0.02° |
β |
80.85 ± 0.03° |
γ |
79.15 ± 0.02° |
Cell volume |
750.1 ± 0.4 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0711 |
Residual factor for significantly intense reflections |
0.0509 |
Weighted residual factors for significantly intense reflections |
0.1358 |
Weighted residual factors for all reflections included in the refinement |
0.1517 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.008 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2217725.html