(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o324 [ doi:10.1107/S1600536810000176 ]

Valyl benzyl ester chloride

G. Dutkiewicz, B. P. Siddaraju, H. S. Yathirajan, A. N. Mayekar and M. Kubicki

Online 9 January 2010

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.006 Å
R factor = 0.034
wR factor = 0.077
Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................      40.58 Perc.

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.37 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4C    ..  CL1     ..       2.95 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        134      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.89
           From the CIF: _reflns_number_total               2010
           Count of symmetry unique reflns         1628
           Completeness (_total/calc)            123.46%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       382
           Fraction of Friedel pairs measured     0.235
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      

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

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