Acta Cryst. (2005). E61, o2283-o2285  [ doi:10.1107/S1600536805019008 ]

A monoamine oxidase B inhibitor: N-(2-aminoethyl)-p-chlorobenzamide (Ro16-6491) hydrochloride

A. Hempel, N. Camerman, D. Mastropaolo and A. Camerman

Online 30 June 2005

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.017 Å
• R factor = 0.076
• wR factor = 0.206
• Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           64.99
           From the CIF: _diffrn_reflns_theta_full          64.99
           From the CIF: _reflns_number_total               2386
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3879
           Completeness (_total/calc)             61.51%

PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.62       

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      64.99 Deg.  

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.62       

Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         17       

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5878
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.2840
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5878
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      64.99 Deg.  
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.28       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2B     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              Cl                                                                

   4 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster