cis,cis-Ceratospongamide
N,N-dimethylacetoamide hemisolvate
|
Formula | 2(C41H49N7O6S), C4H9NO | ||
Weight | 1623.01 | ||
Symmetry | orthorhombic | ||
Space group | P212121 | ||
Cell | Crystal | ||
a | 12.6034(7) Ang. | Description | block |
b | 12.6075(7) Ang. | Colour | Colorless |
c | 53.536(3) Ang. | Size (mm) | 0.45x0.3x0.1 |
alpha | 90.0 deg. | Dx (g/ml) | 1.267 |
beta | 90.0 deg. | F(000) | 3456 |
gamma | 90.0 deg. | mu(CuKa) | 0.133 |
volume | 8506.7(8) Ang^3 | ||
Z | 4 | ||
Refinement | Diffrn measurement | ||
Flack | 0.09(6) | Device type | Bruker AXS SMART APEX |
Parameters | 1046 | Decay | 0.4 % |
Restraints | 0 | theta max (deg.) | 28.3 |
R_factor_gt | 0.0502 | No. of reflections (obs) | 102830 |
wR_factor_gt | 0.1266 | No. of reflections (used) | 20493 |
shift/su_max | 0.012 e A^-3 | R(int) | 0.0377 |
DeltaRho max | 0.863 e A^-3 | Structure | |
DeltaRho min | -0.274 | Solution | SHELXD |
Measured fraction | 0.985 | Refinement | SHELXL-97 |
The axes of a and b were also equal in length. The refinemet was done according to the Chapter 6.7 of the SHELX-97 manual: add two instruction cards
TWIN 0 1 0 1 0 0 0 0 -1 BASF 0.5
We could not find any sign of twining CCD images during data collection. |