(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2934 [ doi:10.1107/S1600536810042133 ]

(2R,4R)-3-(tert-Butoxycarbonyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid monohydrate

Z.-C. Song, Y. Guo, W.-H. Liu, L.-C. Hu and S.-N. Cai

Online 23 October 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.068
wR factor = 0.167
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2C    ..  H5B     ..       2.12 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

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           25.31
           From the CIF: _reflns_number_total               3182
           Count of symmetry unique reflns         1767
           Completeness (_total/calc)            180.08%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1415
           Fraction of Friedel pairs measured     0.801
           Are heavy atom types Z>Si present        yes
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.11      
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 C1     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          R      

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

   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check