Information card for entry 2012973
Common name |
6-acetonyldihydroavicine |
Chemical name |
1-(5-methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j] phenanthridin-6-yl)acetone |
Formula |
C23 H19 N O5 |
Calculated formula |
C23 H19 N O5 |
SMILES |
c12ccc3cc4OCOc4cc3c1N(C(c1cc3OCOc3cc21)CC(=O)C)C |
Title of publication |
6-Acetonyldihydroavicine |
Authors of publication |
Morel, Ademir F.; Gonzaga, Wellington de A.; Burrow, Robert A.; Maichle-Mössmer, Cäcilia; Strähle, Johannes |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2002 |
Journal volume |
58 |
Journal issue |
10 |
Pages of publication |
o606 - o607 |
a |
8.2525 ± 0.0007 Å |
b |
8.2653 ± 0.0006 Å |
c |
13.9594 ± 0.0006 Å |
α |
94.191 ± 0.006° |
β |
93.879 ± 0.006° |
γ |
105.293 ± 0.006° |
Cell volume |
912.24 ± 0.11 Å3 |
Cell temperature |
213 ± 2 K |
Ambient diffraction temperature |
213 ± 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 |
0.0713 |
Residual factor for significantly intense reflections |
0.0444 |
Weighted residual factors for significantly intense reflections |
0.1113 |
Weighted residual factors for all reflections included in the refinement |
0.1249 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2012973.html