(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1242 [ doi:10.1107/S1600536810015540 ]

Ethyl 2-(6-amino-5-cyano-3,4-dimethyl-2H,4H-pyrano[2,3-c]pyrazol-4-yl)acetate

M. Kannan, K. Kumaravel, G. Vasuki and R. Krishna

Online 30 April 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.117
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.01 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.07 Ratio

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     --  C13     ..       5.13 su   
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          6      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        500 Ang. 

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        500 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         30     
            C5  -C4  -C13 -N4    169.00  9.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         31     
            C3  -C4  -C13 -N4    -11.00  9.00   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          R      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check