Journal of Chemistry / 2013 / Article / Tab 1 / Research Article
Alkylation and 1,3-Dipolar Cycloaddition of 6-Styryl-4,5-dihydro-2H -pyridazin-3-one: Synthesis of Novel N -Substituted Pyridazinones and Triazolo[4,3-b]pyridazinones Table 1 Crystal data and structure refinement parameters of compound 4a.
Chemical Formula: C12 H12 N2 O Formula weight: 200.24 Crystal system: monoclinic Space group (no):
(14)
= 8.0348 (6) Å
= 101.074 (2)°
= 11.1532 (6) Å
= 1911.5 (3) Å3
= 11.9941 (8) Å
= 4
= 1.261 Mg m−3 Mo
radiation,
= 0.71073 Å
= 0.08 mm−1 F (000) = 424Crystal sizes = 0.34 * 0.25 * 0.23 mm3 Crystal: Prism, colourless No. of reflections collected = 11692 No. of independent reflections = 2431 No. of reflections with I > 2
(I) = 1647 θ range for data collection:
= 27.5°,
= 2.5°Goodness-of-ft on F 2 = 1.07 R indices [I > 2s (I)]: R 1 = 0.054,
2 = 0.179(D /s )max = 0.000 (Dr)max = 0.527 eÅ−3 (Dr)min = −0.349 eÅ−3 Measurement: X8 Apex, Bruker CCD Program system: Apex 2 Structure determination: WinGX (SHELXL and SHELXS
