Acta Cryst. (2004). E60, o713-o715  [ doi:10.1107/S160053680400724X ]

The antifungal agent methyl 2-benzyl-6-diethylamino-4-phenyl-2H-1,3,5-thiadiazine-2-carboxylate

E. Rodriguez-Fernandez, R. Del-Campo, J. J. Criado, J. L. Manzano and F. Sanz

Online 31 March 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• R factor = 0.047
• wR factor = 0.108
• Data-to-parameter ratio = 8.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.  

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       

PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given .          ?

PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?

PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5607
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      59.83 Deg.  
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C8     
PLAT391_ALERT_3_B Deviating Methyl C9      H-C-H Bond Angle ......     120.00 Deg.  

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5607
            Proportion of unique data used    0.9997
            Ratio reflections to parameters   8.7514
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.047P)^2^+3.392P]
            Weighting scheme identified as calc
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.75       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.51 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

Alert level G
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superseded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superseded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superseded by _reflns_number_gt
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superseded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superseded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superseded by _refine_ls_shift/su_max

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

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

Copyright © International Union of Crystallography
IUCr Webmaster