(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o113-o114 [ doi:10.1107/S1600536810050737 ]

N-(9,11-Dimethoxy-4-oxo-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl)benzamide

H.-K. Fun, P. Kuntiyong, P. Tuntiwachwuttikul and S. Chantrapromma

Online 11 December 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.098
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.85      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.00
           From the CIF: _reflns_number_total               6224
           Count of symmetry unique reflns         6232
           Completeness (_total/calc)             99.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         16      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9A    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9B    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12A   (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C12B   (Verify)          S      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check