(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o1253 [ doi:10.1107/S1600536812013098 ]

(2S,4S)-2-[(S,E)-2-Bromo-1-nitromethyl-3-phenylallyl]-4-methylcyclohexanone

L. Zhao, C. Wu, W.-Z. Weng, C.-X. Yan and A.-B. Xia

Online 31 March 2012

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.040
wR factor = 0.106
Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0064 Ang  
PLAT431_ALERT_2_C Short Inter HL..A  Contact  Br1    ..  O2      .       3.14 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           27.42
           From the CIF: _reflns_number_total               3829
           Count of symmetry unique reflns         2210
           Completeness (_total/calc)            173.26%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1619
           Fraction of Friedel pairs measured     0.733
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          S      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

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