(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o945-o947 [ doi:10.1107/S1600536806001668 ]

12-Methoxy-15-(1-pyrrolidino)podocarpa-8,11,13-triene-15-one

R. J. Butcher, O. Bakare and N. J. John

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.002 Å
R factor = 0.035
wR factor = 0.091
Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Author Response: This is an all-light atom structure. Therefore under the Instructions of the referee the data were merged.


Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.626     1.000
            Tmin(prime) and Tmax expected:      0.944     0.981
            RR(prime) =      0.651
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.65       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm    

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           28.10
           From the CIF: _reflns_number_total               2585
           Count of symmetry unique reflns         2635
           Completeness (_total/calc)             98.10%
           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

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion