[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o335
[ doi:10.1107/S1600536813003103 ]

3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic acid

T. Gerber and R. Betz


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3
Author Response: scattering sites assigned correctly
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
Author Response: scattering sites assigned correctly
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          6      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2
Author Response: hydrogen atoms of hydroxyl groups were treated with HFIX 147 instructions
PLAT434_ALERT_2_G Short Inter HL..HL Contact  F11    ..  F12     .       2.82 Ang. 
Author Response: alert might be caused by higher thermal motion of trifluoromethyl groups
PLAT434_ALERT_2_G Short Inter HL..HL Contact  F11    ..  F13     .       2.83 Ang. 
Author Response: alert might be caused by higher thermal motion of trifluoromethyl groups

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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