24小时热门版块排行榜

返回列表

jiangjunyun

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 87.1
散金: 34
帖子: 227
在线: 323.5小时
虫号: 454322
注册: 2007-11-08
性别: GG
专业: 有机合成

[求助] 急求助cif check report里P的绝对构型相反的问题，在线等已有1人参与

急求助：单晶cif check report 里有个P的手性是在ALERT_4_G显示是The Model has Chirality at P2 (Chiral SPGR) R Verify。这个R就是绝对构型吗？我判断的P的构型应该是S型，将cif导入chemdraw 3D显示P的构型也是S 型。为什么cifcheck的绝对构型会不一样？PS:其他C的绝对构型是没问题。万分感谢！

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 Report
PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do !
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *C36A is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *C36B is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *C37A is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *C37B is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36A is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36B is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36C is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36D is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36E is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H36F is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37A is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37B is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37C is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37D is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37E is Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of *H37F is Constrained at 0.5 Check
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1).. 4 % Note
PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C33 - C35 .. 1.50 Ang.
PLAT395_ALERT_2_G Deviating X-O-Y Angle from 120 Deg for O2 121.3 Degre
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 186 Check
C36A -C35 -C36B 1.555 1.555 1.555 17.00 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 188 Check
C37A -C35 -C37B 1.555 1.555 1.555 17.00 Deg.

PLAT791_ALERT_4_G The Model has Chirality at P2 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at C4 (Chiral SPGR) S Verify
PLAT791_ALERT_4_G The Model has Chirality at C7 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at C9 (Chiral SPGR) R Verify

PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 31 Note
PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
32 ALERT level G = General information/check it is not something unexpected

回复此楼