| Methoxychromone derivative (1) |
---|---|
CCDC number | 2142932 |
Metabolite formula | C12H12O4 |
Temperature (K) | 100 |
Wavelength (Ã…) | 0.7000 |
Crystal system | Triclinic |
Space group | P -1 |
a (Ã…) | 7.4160(15) |
b (Ã…) | 7.9020(16) |
c (Ã…) | 9.6910(19) |
α (°) | 72.10(3) |
β (°) | 72.23(3) |
γ (°) | 78.84(3) |
R-merge (last shell: 0.75–0.71 Å) | 0.055 (0.224) |
CC(1/2) | 1.000Â (0.982) |
I/s(I) | 10.11Â (4.08) |
Completeness (%) | 97.5 (96.5) |
Estimated mosaicity (°) | 0.236 |
Volume | 511.51 Ã…3 |
Z | 2 |
Calculated density | 1.430 g cm−3 |
q range for data collection (°) | 2.684–29.756 |
All data / restraints / parameters | 2999/0/149 |
R1 indices (I > 2 s(I), 1873) | 0.0586 |
wR2 | 0.207, all data |
F(000) | 232 |
Largest diff. peak and hole | 0.404 and − 0.382 e-/Å3 |
Goodness-of-fit on F2 | 0.82 |