(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5448-o5449 [ doi:10.1107/S1600536806045570 ]

Ethyl 5-carboxy-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

F.-X. Sun, H. Zhao and H.-X. Du

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.051
wR factor = 0.149
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.85 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.61 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.90 Deg. 
              C10  -C9   -C10'    1.555   1.555   1.555                        

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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