(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o14-o16 [ doi:10.1107/S1600536803026497 ]

1-Methyl-1-phenyl-3-(phthalimidoacetyl)cyclobutane

N. Özdemir, M. Dinçer, I. Yilmaz and A. Çukurovali

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.032
wR factor = 0.067
Data-to-parameter ratio = 7.1

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.122
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.10       
PLAT128_ALERT_4_C Non-standard setting of Space group Pna21   ....    P21nb         
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C15      =       5.74 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C4     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C3     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17    ..  CG3      =       2.85 Ang.  

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           25.00
           From the CIF: _reflns_number_total               1611
           Count of symmetry unique reflns         1611
           Completeness (_total/calc)            100.00%
           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

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   3 ALERT type 4 Improvement, methodology, query or suggestion