Different Crystal Modifications of 3aβ,4a-Dihydro-4β, 10-dimethyl-2-phenyl-1H, 3H, 5H-pyrrolo[3,4-b]carbazol-1,3-dione-Crystal Data and Theoretical Calculations

Gudrun Fischer; Ulf Pindur; Dieter Schollmeyer

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Different Crystal Modifications of 3aβ,4a-Dihydro-4β, 10-dimethyl-2-phenyl-1H, 3H, 5H-pyrrolo[3,4-b]carbazol-1,3-dione-Crystal Data and Theoretical Calculations

机译：3aβ，4a-Dihydro-4β，10-二甲基-2-苯基-1H，3H，5H-吡咯并[3,4-b]咔唑-1,3-二酮的不同晶体修饰-晶体数据和理论计算

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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.

机译：研究了C_（22）H_（18）N_2O_2的两种晶体修饰。晶体数据：M_r = 342.34，（CuKa）= 1.5418A，T = 298K;晶体（I）：单斜晶，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，观察到2628次独特反射;晶体（II）：单斜晶，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 = 0.084,1984年观测到独特的反射。晶体（I）和（II）的氢键分子以不同的方式放置在（略有不同但明显不同的）晶胞中。使用程序包SYBYL和CERIUS进行的计算例如有关强氢键和晶胞之间差异的信息。

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《Acta Crystallographica, Section B. Structural Science》 |1995年第6期|共5页
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Gudrun Fischer; Ulf Pindur; Dieter Schollmeyer;
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Different Crystal Modifications of 3aβ,4a-Dihydro-4β, 10-dimethyl-2-phenyl-1H, 3H, 5H-pyrrolo[3,4-b]carbazol-1,3-dione-Crystal Data and Theoretical Calculations

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