Information card for entry 2234311
Common name |
<i>rac</i>-18-Methoxycoronaridine hydrochloride |
Chemical name |
(1<i>RS</i>,13<i>RS</i>,17<i>SR</i>)-1-(methoxycarbonyl)-17-(2-methoxyethyl)- 3,13-diazapentacyclo[13.3.1.0^2,10^.0^4,9^.0^13,18^]nonadeca- 2(10),4,6,8-tetraen-13-ium chloride |
Formula |
C22 H29 Cl N2 O3 |
Calculated formula |
C22 H29 Cl N2 O3 |
SMILES |
c12c(CC[NH+]3C[C@H]4C[C@@H](CCOC)[C@@H]3[C@@]1(C4)C(=O)OC)c1ccccc1[nH]2.[Cl-].c12c(CC[NH+]3C[C@@H]4C[C@H](CCOC)[C@H]3[C@]1(C4)C(=O)OC)c1ccccc1[nH]2.[Cl-] |
Title of publication |
<i>rac</i>-18-Methoxycoronaridine hydrochloride |
Authors of publication |
Kuehne, Martin E.; Waterman, Rory |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
4 |
Pages of publication |
o1041 |
a |
9.3692 ± 0.0014 Å |
b |
20.161 ± 0.003 Å |
c |
11.6281 ± 0.0018 Å |
α |
90° |
β |
110.221 ± 0.002° |
γ |
90° |
Cell volume |
2061.1 ± 0.5 Å3 |
Cell temperature |
125 ± 2 K |
Ambient diffraction temperature |
125 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.1124 |
Residual factor for significantly intense reflections |
0.0526 |
Weighted residual factors for significantly intense reflections |
0.0991 |
Weighted residual factors for all reflections included in the refinement |
0.1181 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.007 |
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/2234311.html