|
Empirical formula
|
C21H25N3
|
|
Formula weight
|
319.20
|
|
Temperature
|
293 (2) K
|
|
Wave length
|
0.71076 Å
|
|
Crystal system
|
Monoclinic
|
|
Space group
|
P21/n
|
|
Unit cell dimensions
|
a = 9.37 (4) Å α = 90°
|
|
b = 17.14 (5) Å β = 101.5 (2)°
|
|
c = 11.27 (4) Å ɣ = 90°
|
|
Volume
|
1773 (11) Å3
|
|
Z
|
4
|
|
Density (calculated)
|
1.196 Mg/m3
|
|
Absorption coefficient
|
0.071 mm−1
|
|
F(000)
|
688
|
|
Crystal size
|
0.500 × 0.430 × 0.270 mm3
|
|
Theta range for data collection
|
3.009 to 25.249°
|
|
Index ranges
|
− 11 ≤ h ≤ 11, − 20 ≤ k ≤ 20, − 13 ≤ l ≤ 13
|
|
Reflections collected
|
16,139
|
|
Independent reflections
|
3186 [R(int) = 0.1192]
|
|
Completeness to θ = 25.243°
|
99.0%
|
|
Refinement method
|
Full-matrix least-squares on F2
|
|
Data/restraints/parameters
|
3186/1/223
|
|
Goodness-of-fit on F2
|
1.046
|
|
Final R indices [I > 2 sigma (I)]
|
R1 = 0.1062, wR2 = 0.2552
|
|
R indices (all data)
|
R1 = 0.1858, wR2 = 0.3193
|
|
Extinction coefficient
|
0.015 (4)
|
|
Largest diff. peak and hole
|
0.330 and − 0.297 e Å−3
|
|
CCDC reference no.
|
1830213
|
