Information card for entry 2218564
Common name |
mesaconitine |
Chemical name |
3,8,13,14,15-pentahydroxy-1α,3α,6α,14α,15α,16β-20-methyl-1,6,16- trimethoxy-4-methoxymethylaconitan-8,14-diyl 8-acetate 14-benzoate |
Formula |
C33 H45 N O11 |
Calculated formula |
C33 H45 N O11 |
SMILES |
[C@H]12[C@H]([C@@H]3[C@@]4([C@@H]5[C@H]([C@@]61[C@H](C[C@H]([C@]2(CN([C@H]36)C)COC)O)OC)C[C@@]([C@@H]5OC(=O)c1ccccc1)([C@H]([C@@H]4O)OC)O)OC(=O)C)OC |
Title of publication |
Mesaconitine |
Authors of publication |
He, Dao-Hang; Zhu, Yong-Chuang; Hu, Ai-Xi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
6 |
Pages of publication |
o1033 - o1034 |
a |
12.682 ± 0.0006 Å |
b |
15.3848 ± 0.0007 Å |
c |
15.611 ± 0.0007 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3045.9 ± 0.2 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0544 |
Residual factor for significantly intense reflections |
0.0377 |
Weighted residual factors for significantly intense reflections |
0.0742 |
Weighted residual factors for all reflections included in the refinement |
0.0814 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.07 |
Diffraction radiation wavelength |
0.71073 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/2218564.html