CCDC |
2090884 |
2090885 |
empirical formula |
C15H15NO |
C16H17NO2
|
formula weight |
225.28 |
255.30 |
temp/K |
296(2) |
293(2) |
crystal system |
orthorhombic |
orthorhombic |
space group |
P212121
|
P212121
|
a/Å |
7.6501(6) |
5.7310(2) |
b/Å |
12.0632(10) |
12.9388(8) |
c/Å |
13.6914(16) |
18.8260(10) |
α/deg |
90 |
90 |
β/deg |
90 |
90 |
γ/deg |
90 |
90 |
vol/Å3
|
1263.5(2) |
1395.99(12) |
Z |
4 |
4 |
ρcalcg/cm3
|
1.184 |
1.215 |
μ/mm–1
|
0.074 |
0.080 |
F(000) |
480.0 |
544.0 |
crystal size/mm3
|
0.72 × 0.323 ×
0.09 |
0.72 ×
0.323 ×
0.09 |
radiation |
Mo Kα (λ = 0.71073) |
MoKα (λ = 0.71073) |
2Θ
range for data
collection/° |
4.5 to 51.97 |
3.82
to 56.134 |
index ranges |
–8
≤ h ≤ 9, –14 ≤ k ≤ 14, –16 ≤ l ≤ 16 |
–7 ≤ h ≤ 6, –17 ≤ k ≤ 17, –24 ≤ l ≤ 24 |
reflections collected |
8899 |
24167 |
independent reflections |
2485 [Rint = 0.0525, Rsigma = 0.0412] |
3369 [Rint = 0.0655, Rsigma = 0.0313] |
data/restraints/parameters |
2485/0/158 |
3369/0/176 |
goodness-of-fit on F2
|
0.968 |
0.947 |
final R indexes [I ≥ 2σ(I)] |
R1 = 0.0395, wR2 = 0.0779 |
R1 = 0.0369, wR2 = 0.0867 |
final R indexes [all data] |
R1 = 0.0635, wR2 = 0.0849 |
R1 = 0.0579, wR2 = 0.0959 |
largest diff. peak/hole/e Å–3
|
0.10/–0.10 |
0.08/–0.12 |
Flack parameter |
1(2) |
–0.8(17) |