Table 3. X-ray Details of MDC and ADCa.
| MDC | ADC | |
|---|---|---|
| chemical formula | C16H14N2O6 | C16H12N2O6 |
| formula weight | 330.29 g/mol | 328.28 g/mol |
| temperature | 298(2) K | 300(2) K |
| wavelength | 0.71073 Å | 0.71073 Å |
| crystal size | 0.098 mm × 0.170 mm × 0.200 mm | 0.120 mm × 0.145 mm × 0.186 mm |
| crystal system | monoclinic | monoclinic |
| space group | P1211 | P121/c 1 |
| unit cell dimensions | a = 4.9569(5) Å | a = 16.823(3) Å |
| b = 8.3653(8) Å | b = 7.2581(12) Å | |
| c = 18.1827(18) Å | c = 11.904(2) Å | |
| α = 90° | α = 90° | |
| β = 95.723(3)° | β = 97.046(5)° | |
| γ = 90° | γ = 90° | |
| volume | 750.20(13) Å3 | 1442.5(4) Å3 |
| Z | 2 | 4 |
| F(000) | 344 | 680 |
| density (calculated) | 1.462 g/cm3 | 1.511 g/cm3 |
| absorption coefficient | 0.114 mm–1 | 0.118 mm–1 |
| theta range for data collection | 2.25–28.30° | 2.44–28.29° |
| index ranges | –6 ≤ h ≤ 6, –11 ≤ k ≤ 11, –24 ≤ l ≤ 24 | –22 ≤ h ≤ 22, –9 ≤ k ≤ 9, –15 ≤ l ≤ 15 |
| reflections collected | 21,073 | 32,344 |
| independent reflections | 3701 [R(int) = 0.0420] | 3569 [R(int) = 0.0561] |
| refinement method | full-matrix least-squares on F2 | full-matrix least-squares on F2 |
| data/restraints/parameters | 3701/1/221 | 3569/0/218 |
| goodness-of-fit on F2 | 1.076 | 1.067 |
| final R indices [I > 2σ(I)] | R1 = 0.0389 | R1 = 0.0483 |
| wR2 = 0.0824 | wR2 = 0.1108 | |
| R indices [all data] | R1 = 0.0623 | R1 = 0.1015 |
| wR2 = 0.0963 | wR2 = 0.1463 | |
| largest diff. peak and hole | 0.139 and –0.147 e Å–3 | 0.230 and –0.171 e Å–3 |
a
Computer programs: Bruker APEX4/SAINT, SHELXL2019/1 (Sheldrick, 2019), and Bruker SHELXTL.