(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o746 [ doi:10.1107/S1600536810007506 ]

Diethyl 2-[(N-benzyl-N-methylamino)(phenyl)methyl]propanedioate

I. Meskini, M. Daoudi, J.-C. Daran, H. Zouihri and T. Ben Hadda

Online 6 March 2010

Key indicators

Single-crystal X-ray study
T = 296 K, P = 0.0 kPa
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.070
wR factor = 0.159
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.74 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         13      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         21      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      43.30 Deg. 
              C31  -C32  -H31C    1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   4 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check