(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3967 [ doi:10.1107/S1600536807042213 ]

Ethyl 1-benzoyl-4-chloro-2-phenylprolinate

R. Tamazyan, A. Ayvazyan, A. Martirosyan, V. Martirosyan and R. Schinazi

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.060
wR factor = 0.141
Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.54 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.73 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.11 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12      

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           29.97
           From the CIF: _reflns_number_total              10705
           Count of symmetry unique reflns         5639
           Completeness (_total/calc)            189.84%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5066
           Fraction of Friedel pairs measured     0.898
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4B    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C29A   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4A    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C29B   = .          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        478      

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

   6 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
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check