(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3820 [ doi:10.1107/S1600536807039232 ]

(2R,3aS,5aR,8aR,8bS)-4-Bromo-2-(4-methoxyphenyl)-7,7-dimethyl-3a,5a,8a,8b-tetrahydrobenzo[1,2-d:3,4-d']bis[1,3]dioxole

M. G. Banwell, O. J. Kokas and A. C. Willis

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.005 Å
R factor = 0.034
wR factor = 0.078
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         20      

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               5807
           Count of symmetry unique reflns         2976
           Completeness (_total/calc)            195.13%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2831
           Fraction of Friedel pairs measured     0.951
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C102   = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C104   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C107   = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C111   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C112   = .          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

  11 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check