(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2325 [ doi:10.1107/S1600536811032089 ]

(2S)-3-(1H-Indol-3-yl)-2-(4-methylbenzenesulfonamido)propionic acid monohydrate

I. U. Khan, M. N. Arshad, H. Mubashar-ur-Rehman, W. T. A. Harrison and M. B. Ali

Online 11 August 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.055
wR factor = 0.107
Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O5     -   H2W    ...          ?      

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  O2      ..        5.3 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0058 Ang  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2W    ..  H3O     ..       2.12 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2N    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
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           28.34
           From the CIF: _reflns_number_total               4475
           Count of symmetry unique reflns         2524
           Completeness (_total/calc)            177.30%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1951
           Fraction of Friedel pairs measured     0.773
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          S      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 5 Informative message, check