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. 2014 Jun 19;19(6):8414–8433. doi: 10.3390/molecules19068414

Table 3.

The crystal X-ray and experimental data of compounds 13, 15 and 16.

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