(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1986 [ doi:10.1107/S160053680802970X ]

Pheophorbide b ethyl ester from a chlorella vulgaris dietary supplement

C. F. Chee, N. A. Rahman, S. M. Zain and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
R factor = 0.064
wR factor = 0.178
Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT410_ALERT_2_B Short Intra H...H Contact  H4A    ..  H37     ..       1.87 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.75 Ratio
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      

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           27.50
           From the CIF: _reflns_number_total               3633
           Count of symmetry unique reflns         3639
           Completeness (_total/calc)             99.84%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C10    ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C12    ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C20    ...          S      

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

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