[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1829-o1830
[ doi:10.1107/S1600536813031620 ]

Isovaline monohydrate

R. J. Butcher, G. Brewer, A. S. Burton and J. P. Dworkin


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.000 From the CIF: _refine_ls_abs_structure_Flack_su 0.600 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang. PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 52 % PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 3 Why ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.600 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT791_ALERT_4_G The Model has Chirality at C2 (Verify) R PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.60 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 24
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 9 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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