Table 3.
Compound 13 | Compound 15 | Compound 16 | |
---|---|---|---|
Empirical formula | C16H17NO4 | C15H15NO3 | C17H19NO4 |
Formula weight | 287.31 | 257.28 | 301.33 |
Temperature | 273(2)K | 273(2)K | 273(2)K |
Wavelength | 0.71073 Å | 0.71073 Å | 0.71073 Å |
Crystal system | Orthorhombic | Orthorhombic | Monoclinic |
Space group | Pna2(1) | P2(1)2(1)2(1) | P2(1)/c |
a | 9.7203(7) Å | 5.3625(2)Å | 11.1898(4) Å |
b | 30.576(2) Å | 11.1755(5) Å | 17.5567(6) Å |
c | 4.8328(3) Å | 21.9532(10)Å | 8.1013(3) Å |
α | 90° | 90° | 90° |
β | 90° | 90° | 98.0720(10)° |
γ | 90° | 90° | 90° |
Volume | 1436.36(17)A3 | 1315.63(10)A3 | 1575.78(10) A3 |
Z | 4 | 4 | 4 |
Calculated density | 1.329 mg/m3 | 1.299 mg/m3 | 1.270 mg/m3 |
Absorption coefficient | 0.096 mm−1 | 0.091 mm−1 | 0.091 mm−1 |
F(000) | 608 | 544 | 640 |
Crystal size | 0.67 × 0.16 × 0.14 mm | 0.77 × 0.49 × 0.45 mm | 0.46 × 0.44 × 0.42 mm |
θ range | 1.33 to 25.50 ° | 1.86 to 25.50° | 1.84 to 25.50 |
Reflections Collected | 8206 | 7839 | 9213 |
Reflections Unique | 2629 | 2426 | 2934 |
(Rint) | 0.0216 | 0.0165 | 0.0148 |
R1 with I > 2σ(I) | 0.0347 | 0.0369 | 0.0352 |
R2 with I > 2σ(I) | 0.0808 | 0.1066 | 0.0967 |
R1 for all data | 0.0412 | 0.0386 | 0.0399 |
R2 for all data | 0.0855 | 0.1086 | 0.1012 |
Goodness of fit | 1.059 | 1.091 | 1.046 |
max/min ρ eA°−3 | 0.107 and −0.129 | 0.349 and −0.295 | 0.140 and −0.141 |
CCDC number | CCDC 980015 | CCDC 980014 | CCDC 980016 |