(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1570-o1571 [ doi:10.1107/S1600536803021020 ]

Isopropyl 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylate

V. Vrábel, S. Marchalín and J. Kozisek

Online 30 September 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.060
wR factor = 0.083
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         35 Perc. 
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C43    -   C44      =       7.42 su    

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.79 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.53 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.39 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O31    -   C31      =       5.96 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N41    -   C43      =       6.89 su    
PLAT432_ALERT_2_C Short Inter X...Y Contact  C43    ..  C45      =       3.15 Ang.  

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

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