(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o940-o941 [ doi:10.1107/S1600536806003990 ]

1-Benzoyl-3-(4-cyano-5-methylsulfanyl-1H-pyrazol-3-yl)thiourea

L.-R. Wen, M. Li, J.-X. Zhou and P. Liu

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.037
wR factor = 0.095
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.09 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.76 Ratio 
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C4     ...       1.42 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion