(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3275
[ doi:10.1107/S1600536812044522 ]

Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate

M. Prabhuswamy, S. Madan Kumar, K. R. Raghavendra, M. M. M. Abdoh, S. Shashikanth and N. K. Lokanath

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.080
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C14    --  C20     ..        8.0 su   

Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          7      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in CIF ...          ?
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C14     (Verify) ....          S      

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

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: ... All the authors have equal contributions to this work MP -- Solved and analyzed the structure RKR -- Synthesis MKS -- Crystallization MMA -- Data collection and processing SS -- Designed the synthesis and Spectoscopic studies NKL -- Final analysis, write up and the Corresponding author


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing