(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3095-o3096
[ doi:10.1107/S1600536812041244 ]

(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile

S. Zheng, D. Resch, T. Honda and J. P. Jasinski

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.003 Å
R factor = 0.050
wR factor = 0.140
Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF019_ALERT_1_A  _diffrn_standards_number is missing
            Number of standards used in measurement.

Author Response: not applicable

DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.

Author Response: not applicable

DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
            Percentage decrease in standards intensity.

Author Response: not applicable


Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8A    --  C16A    ..        5.9 su   
PLAT410_ALERT_2_C Short Intra H...H Contact  H4B    ..  H7B     ..       1.99 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A    ..  N2B     ..       2.66 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B    ..  N2A     ..       2.69 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      3.359      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.71 mm   
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00200 Deg. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C2A    -   C15A   ...       1.45 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C8A    -   C16A   ...       1.45 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C2B    -   C15B   ...       1.44 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C8B    -   C16B   ...       1.45 Ang. 
PLAT793_ALERT_4_G The Model has Chirality at C6A     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C6B     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C11A    (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C11B    (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C14A    (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C14B    (Verify) ....          R      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          4      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
  10 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check