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jiangjunyun铜虫 (小有名气)
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[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
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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 |
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jiangjunyun2楼2017-01-08 18:47:28
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