Information card for entry 2218505
Chemical name |
(-)-<i>N</i>,<i>N</i>'-Bis[(1<i>S</i>,2<i>R</i>,5<i>S</i>)-6,6-dimethyl- bicyclo[3.1.1]heptan-2-ylmethyl]pyridine-2,6-dicarboxamide monohydrate |
Formula |
C27 H41 N3 O3 |
Calculated formula |
C27 H41 N3 O3 |
SMILES |
n1c(C(=O)NC[C@H]2[C@H]3C([C@@H](CC2)C3)(C)C)cccc1C(=O)NC[C@H]1[C@H]2C([C@@H](CC1)C2)(C)C.O |
Title of publication |
({-})-<i>N</i>,<i>N</i>'-Bis[(1<i>S</i>,2<i>R</i>,5<i>S</i>)-6,6-dimethyl-bicyclo[3.1.1]heptan-2-ylmethyl]pyridine-2,6-dicarboxamide monohydrate |
Authors of publication |
Bernès, Sylvain; Pérez-Flores, Francisco Javier; Gutiérrez, René |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
6 |
Pages of publication |
o1078 - o1079 |
a |
6.8476 ± 0.0011 Å |
b |
12.1101 ± 0.0014 Å |
c |
16.012 ± 0.002 Å |
α |
90° |
β |
91.173 ± 0.015° |
γ |
90° |
Cell volume |
1327.5 ± 0.3 Å3 |
Cell temperature |
298 ± 1 K |
Ambient diffraction temperature |
298 ± 1 K |
Cell measurement pressure |
101 ± 2 kPa |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0521 |
Residual factor for significantly intense reflections |
0.0396 |
Weighted residual factors for significantly intense reflections |
0.0995 |
Weighted residual factors for all reflections included in the refinement |
0.1066 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.036 |
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/2218505.html