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zhrenchun

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[交流] 请教绝对构型问题,希望高手给以指导

PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
  Sample Text  
顺便问一下,游离的水怎么加氢

[ Last edited by zhrenchun on 2009-2-28 at 14:45 ]
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朝中无人,孤身混迹江湖
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shenjian-2

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warlen(金币+1,VIP+0):谢谢热心应助! 3-2 10:09
zhrenchun(金币+10,VIP+0):thank you 3-4 08:25
zhrenchun(金币+1,VIP+0):能否说的 详细一点,在哪个文件中加这些命令,ins,cif 还是在别的什么地方,以及在什么位置,需要精修吗?非常感谢 3-4 08:33
可以填rm,ad;rmad;syn;unk;.
具体参考下面:
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'
3楼2009-03-01 16:55:13
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xi2004

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zhrenchun(金币+3,VIP+0):XIEXIE 2-27 22:36
这些个氢修飞了吧?
xi2004-emuch@163.com
2楼2009-02-26 23:22:24
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zhrenchun

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能否说的 详细一点,在哪个文件中加这些命令,ins,cif 还是在别的什么地方,以及在什么位置,需要精修吗?非常感谢
朝中无人,孤身混迹江湖
4楼2009-03-04 08:32:29
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shenjian-2

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waiy2001(金币+1,VIP+0):3q 3-4 12:26
zhrenchun(金币+6,VIP+0):非常感谢 3-5 08:23
就在cif中填,找到下面这行:
_chemical_absolute_configuration
5楼2009-03-04 11:49:17
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