(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1129-o1130 [ doi:10.1107/S1600536806005988 ]

3-Benzotriazol-1-yl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

L.-Q. Jiang and F.-X. Sun

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.146
Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.56 Ratio 
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O6'     

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT215_ALERT_3_C Disordered O6      has ADP max/min Ratio .......       3.50       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   4 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