(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5379-o5380 [ doi:10.1107/S1600536806045284 ]

Methyl 5-[N-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate monohydrate

F.-X. Sun, Y.-F. Yu, S. Wang and C.-J. Xing

Online 3 November 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.048
wR factor = 0.138
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
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) ...       2.63 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.24 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT414_ALERT_2_C Short Intra D-H..H-X       H3     ..  H3A     ..       1.92 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O3     ..  O3      ..       2.89 Ang. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.60 Deg. 
              O3'  -N2   -O3      1.555   1.555   1.555                        

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

   2 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
   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