| Identification code |
Santonin |
|
| Empirical formula |
C15H18O3
|
|
| Formula weight |
246.29 |
|
| Temperature |
100(2) K |
|
| Wavelength |
0.71073 Å |
|
| Crystal system |
Orthorhombic |
|
| Space group |
P2I2I2I
|
|
| Unit cell dimensions |
a = 6.9072(2) Å |
α = 90°. |
| b = 10.5202(3) Å |
β = 90°. |
| c = 34.5294(10) Å |
γ = 90°. |
| Volume |
2509.08(13) Å3 |
|
| Z |
8 |
|
| Density (calculated) |
1.304 Mg/m3 |
|
| Absorption coefficient |
0.090 mm-1 |
|
| F(000) |
1056 |
|
| Crystal size |
0.270 x 0.230 x 0.230 mm3 |
|
| Theta range for data collection |
2.024 to 30.596° |
|
| Index ranges |
-9≤h≤9, -15≤h≤15, -49≤h≤49 |
|
| Reflections collected |
84198 |
|
| Independent reflections |
7686 [R(int) = 0.0210] |
|
| Completeness to theta = 25.242o |
99.90% |
|
| Absorption correction |
Semi-empirical from equivalents |
|
| Max. and min. transmissions |
0.7461 and 0.7021 |
|
| Refinement method |
Full-matrix least-squares on F2 |
|
| Data / restraints / parameters |
7686 / 0 / 331 |
|
| Goodness-of-fit on F2 |
1.021 |
|
| Final R indices [I>2τ(I)] |
R1 = 0.0282, wR2 = 0.0796 |
|
| R indices (all data) |
R1 = 0.0292, wR2 = 0.0805 |
|
| Absolute structure parameter |
-0.06(9) |
|
| Largest diff. peak and hole |
0.295 and -0.168 e.Å-3 |
|
