(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2743-o2745 [ doi:10.1107/S1600536805023378 ]

Redetermination of 14-deoxyandrographolide

K. Bhattacharyya, T. Kar, G. Bocelli, A. Cantoni, S. Pramanick, S. Banerjee and S. Mukhopadhyay

Online 30 July 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.112
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc    6.409(3), Rep    2.675(2), Dev..    1244.67 Sigma 
              O2   -O1      1.555   2.746                                       
PLAT726_ALERT_1_A H...A   Calc     5.69000, Rep     1.98000 Dev...       3.71 Ang.  
              H2#  -O1      1.555   2.746                                       
PLAT728_ALERT_1_A D-H..A  Calc      150.00, Rep      142.00 Dev...       8.00 Deg.  
              O2   -H2#  -O1      1.555   1.555   2.746                         

Alert level C
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

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           28.23
           From the CIF: _reflns_number_total               2189
           Count of symmetry unique reflns         2431
           Completeness (_total/calc)             90.05%
           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

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

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