Acta Cryst. (2005). E61, o2164-o2166  [ doi:10.1107/S1600536805018453 ]

2-(Biphenyl-2-yl)-5-(1-methylhydrazino)-1,3,4-thiadiazole: a thiadiazole-hydrazine derivative with anticonvulsant properties

A. Hempel, L. Y. Y. Ma, N. Camerman, D. Mastropaolo and A. Camerman

Online 17 June 2005

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.009 Å
• R factor = 0.071
• wR factor = 0.136
• Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      62.50 Deg.  

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C15     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C15    -C20           1.36 Ang.  

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           62.50
           From the CIF: _diffrn_reflns_theta_full          62.50
           From the CIF: _reflns_number_total               2259
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2391
           Completeness (_total/calc)             94.48%
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5753
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      62.50 Deg.  
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.83 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C15    -   C16     ..       5.65 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03       
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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