(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o946-o947 [ doi:10.1107/S1600536808011987 ]

Bispuupehenone from the South Chinese Sea sponge Dysidea sp.

S. Qin, L. Shi, J. Li and Y.-W. Guo

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.113
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.743     0.990
            Tmin(prime) and Tmax expected:      0.968     0.989
            RR(prime) =      0.767
            Please check that your absorption correction is appropriate.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.110
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77      

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           26.98
           From the CIF: _reflns_number_total               2219
           Count of symmetry unique reflns         2217
           Completeness (_total/calc)            100.09%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         2
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present         no
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10    ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    ...          S      

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

   7 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
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check