(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5482-o5484 [ doi:10.1107/S1600536806045788 ]

(+)-14b-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a non-racemic triterpenoid diketo acid

H. W. Thompson, R. A. Lalancette and E. M. Kikolski

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.046
wR factor = 0.113
Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91

Author Response: _diffrn_measured_fraction_theta_full Low .......0.91. (Alert level A). Even though we collected data out to 0.83 \%A, the crystal diffracted poorly beyond 0.88 \%A resolution, where more than 40% of the missing data lie. Larger crystals were not obtainable, and since the crystals of this compound are no longer available, we can only rely on the current data set.


Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C2     -   C16     ..       7.94 su   

Alert level C
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       0.30      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6A    -   C18     ..       5.35 su   
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H7A    ..  H18B    ..       1.88 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7A    ..  O2      ..       2.66 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17C   ..  O3      ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21B   ..  O4      ..       2.69 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      

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           67.71
           From the CIF: _reflns_number_total               3702
           Count of symmetry unique reflns         2259
           Completeness (_total/calc)            163.88%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1443
           Fraction of Friedel pairs measured     0.639
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4A    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6B    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8A    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12A   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12B   = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14B   = .          S      

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 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
   3 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check