(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2467
[ doi:10.1107/S1600536812031728 ]

2-[Hydroxy(2-methoxyphenyl)methyl]acrylonitrile

M. Bakthadoss, R. Selvakumar, R. Madhanraj and S. Murugavel

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.060
wR factor = 0.215
Data-to-parameter ratio = 28.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 .........     0.9467      
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1A    ...          ?      
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .        187 A   3 

Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......     11.461      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.222      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          3      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.13      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C8     -   C9     ...       1.43 Ang. 
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            C10 -C8  -C9  -N1    125.00  8.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            C7  -C8  -C9  -N1    -56.00  8.00   1.555   1.555   1.555   1.555  
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         33      
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   3 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

   3 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
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check