(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1371-o1372 [ doi:10.1107/S1600536806007203 ]

(S)-Methyl 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxophenanthro[1,2-b]furan-6-carboxylate (methyl tashinonate)

J.-K. Qin, M.-H. Zeng and S. W. Ng

Online 15 March 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.037
wR factor = 0.107
Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C6     -   C7     ...       1.57 Ang.  
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C6'    -   C7'    ...       1.57 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.87       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.84 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT333_ALERT_2_C Large Average Benzene C-C Dist.  C4     -C9            1.45 Ang.  
PLAT333_ALERT_2_C Large Average Benzene C-C Dist.  C4'    -C9'           1.45 Ang.  
PLAT335_ALERT_2_C Large Benzene C-C Range          C4     -C9            0.22 Ang.  
PLAT335_ALERT_2_C Large Benzene C-C Range          C4'    -C9'           0.21 Ang.  

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           27.10
           From the CIF: _reflns_number_total               3603
           Count of symmetry unique reflns         3720
           Completeness (_total/calc)             96.85%
           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

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion