(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3691 [ doi:10.1107/S1600536807037233 ]

3a-Bromoperhydro-2,6a-epoxyoxireno[e][2]benzofuran

B. Kosar, M. Karaarslan, A. Demircan and O. Büyükgüngör

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.045
wR factor = 0.110
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.94 Deg.

Author Response: The data were collected on an a STOE IPDS II diffractometer with an image plate detector. Because of the long c parameter (25.793(4)) of the unit cell, the reflection spots were rather close to each other and to prevent the overlopping of these reflections we had to increase the crystal to detector distance to 150 mm resulting decreasing in the theta-full.


Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.143
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.340
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT033_ALERT_2_C Flack Parameter Value Deviates 2 * su from zero.       0.34      
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.78 mm   
PLAT320_ALERT_2_C Check Hybridisation of  C7     in Main Residue .          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      

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           24.94
           From the CIF: _reflns_number_total               1426
           Count of symmetry unique reflns          925
           Completeness (_total/calc)            154.16%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       501
           Fraction of Friedel pairs measured     0.542
           Are heavy atom types Z>Si present        yes
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 C2     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          R      

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check