Acta Cryst. (2007). E63, o3640  [ doi:10.1107/S1600536807035246 ]

4-Acetylbenzoic acid: hydrogen bonding and packing in a simple aromatic -keto acid

R. A. Lalancette, M. H. Malak and H. W. Thompson

Online 31 July 2007

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (Wave) = 0.000 Å
• R factor = 0.051
• wR factor = 0.156
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           67.98
           From the CIF: _diffrn_reflns_theta_full          67.98
           From the CIF: _reflns_number_total               1226
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1355
           Completeness (_total/calc)             90.48%

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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