Acta Cryst. (2004). E60, o860-o862  [ doi:10.1107/S1600536804009353 ]

N-Acetyl-L-alanine

C. H. Görbitz and E. Sagstuen

Online 24 April 2004

Key indicators

• Single-crystal X-ray study
• T = 105 K
• Mean (C-C) = 0.001 Å
• R factor = 0.037
• wR factor = 0.100
• Data-to-parameter ratio = 28.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT063_ALERT_3_A Crystal Probably too Large for Beam Size .......       1.15 mm    

Alert level B
CRYSS02_ALERT_3_B  The value of _exptl_crystal_size_mid is > 0.8
   Mid crystal size given     =   1.000
CRYSS02_ALERT_3_B  The value of _exptl_crystal_size_max is > 1.0
   Maximum crystal size given =   1.150

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.688     0.997
            Tmin' and Tmax expected:      0.884     0.997
            RR' =      0.779
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.36       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     -   C4      ..       5.04 su    
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21    ..  O3      ..       2.62 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H53    ..  O3      ..       2.65 Ang.  

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           44.76
           From the CIF: _reflns_number_total               3149
           Count of symmetry unique reflns         3178
           Completeness (_total/calc)             99.09%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

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