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li84song

金虫 (小有名气)

[交流] 求CIF问题

No _chemical_absolute_configuration info given .     
什么意思啊,怎么改

PLAT035 Type_1 Check for _chemical_absolute_configuration
--------------------------------------------------------------------------------

Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
                     
rm   : absolute configuration established by the structure determination
        of a compound containing a chiral reference molecule of known
        absolute configuration.
ad   : absolute configuration established by anomalous dispersion effects
        in diffraction measurements on the crystal.
rmad : absolute configuration established by the structure determination
        of a compound containing a chiral reference molecule of known
        absolute configuration and confirmed by anomalous dispersion
        effects in diffraction measurements on the crystal.
syn  : absolute configuration has not been established by anomalous
        dispersion effects in diffraction measurements on the crystal.
        The enantiomer has been assigned by reference to an unchanging
        chiral centre in the synthetic procedure.
unk  : absolute configuration is unknown, there being no firm chemical
        evidence for its assignment to hand and it having not been
        established by anomalous dispersion effects in diffraction
        measurements on the crystal. An arbitrary choice of enantiomer
        has been made.
.    : inapplicable.

[ Last edited by li84song on 2009-5-12 at 23:15 ]
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xi2004

至尊木虫 (职业作家)

★ ★ ★ ★ ★ ★
li84song(金币+5,VIP+0):谢谢 5-13 10:01
paopaomeng(金币+1,VIP+0):谢谢交流 5-13 21:19
大概你的结构是非心的.
那有个确定绝对构型的问题.
那你的结构中有重一点的原子吗 (>Si), 如果有, 要有friedal pair帮助来确定绝对构型.
如果没有, friedal 对要merg 掉(ins 文件中用merg 4)

前者是ab, 后者是unk
xi2004-emuch@163.com
2楼2009-05-13 08:16:32
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