(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o224 [ doi:10.1107/S1600536811054298 ]

N-(5-Sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide dimethyl sulfoxide disolvate

S. K. Kang, N. S. Cho and S. Jang

Online 23 December 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.117
Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.180
PLAT213_ALERT_2_C Atom O16A            has ADP max/min Ratio .....        3.7 prola
PLAT213_ALERT_2_C Atom C17A            has ADP max/min Ratio .....        3.3 prola

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         11      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        S11     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        S15     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for       S11A     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         44 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   2 ALERT type 5 Informative message, check