(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1070-o1071 [ doi:10.1107/S1600536808013585 ]

Methyl 3-(2-chlorophenyl)-2-(1H-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate

S. Nirmala, E. T. S. Kamala, L. Sudha, N. Arumugam and R. Raghunathan

Online 14 May 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.067
wR factor = 0.317
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.317
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT084_ALERT_2_C High R2 Value ..................................       0.32      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C35     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        300 Ang. 

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT793_ALERT_4_G Check the Absolute Configuration of C10    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C11    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C12    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C13    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C14    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C15    .....          S      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check