(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1515 [ doi:10.1107/S1600536811019143 ]

(S)-2-(1-Methylindolin-2-yl)-1,3-diphenylpropan-2-ol

N. Lin, M.-M. Chen, Y.-Q. Deng, R.-S. Luo and S. W. Ng

Online 25 May 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.120
Data-to-parameter ratio = 9.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1     ...          ?      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         62      

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           27.48
           From the CIF: _reflns_number_total               2341
           Count of symmetry unique reflns         2404
           Completeness (_total/calc)             97.38%
           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
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G Note: The Model has Chirality at C16    (Verify)          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

   3 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check