(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5443-o5444 [ doi:10.1107/S1600536806046101 ]

Methyl 3-[(E)-2-(4-bromobenzoylmethylidene)imidazolidin-1-yl]acrylate

C.-Y. Yu, H.-Y. Gao and Y. Qiao

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.010 Å
R factor = 0.041
wR factor = 0.093
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level C
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         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C29     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.55      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.02      
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10      
PLAT411_ALERT_2_C Short Inter H...H Contact  H1A    ..  H25B    ..       2.12 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  O2      ..       3.08 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  O6      ..       3.16 Ang. 

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           26.37
           From the CIF: _reflns_number_total               4154
           Count of symmetry unique reflns         3014
           Completeness (_total/calc)            137.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1140
           Fraction of Friedel pairs measured     0.378
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 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
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check