Different Crystal Modifications of 3aβ,4a-Dihydro-4β, 10-dimethyl-2-phenyl-1H, 3H, 5H-pyrrolo3,4-bcarbazol-1,3-dione-Crystal Data and Theoretical Calculations
Two crystal modifications of C_(22)H_(18)N_2O_2 were investigated. Crystal data: M_r=342.34, (CuKa)=1.5418A, T=298K; crystal (I): monoclinic, C2/c, a=14.9853 (5), b=10.1607(5), c=23.729 (2)A, β-108.680 (4), V=3422.7 (3) A~3, Z=8, D_x=1.333 g cm~(-3), u=6.04cm~(-1), F(000)=1440.0, R0.069, wR=0.081 for 2628 observed unique reflections; crystal (II): monoclinic, c2/c, a=14.977 (9), b=10.177 (1), c=23.663 (2) A, B=108.17(2), V=3426 (2)A~3, Z=8, D_x=1.333 g cm~(-3), u=6.04cm~(-1), F(000)=1440.0, R=0.076, wR=0.084 for 1984 observed unique reflections. The hydrogen-bonded molecules of crystals (I) and (II) are differently placed in the (slightly but significantly different) unit cells. Calculations with the program packages SYBYL and CERIUS provide e.g. information about the strong hydrogen bonding and the differences between the unit cells.
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