(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o812 [ doi:10.1107/S1600536808006806 ]

(R)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide

M. Serwer, M. Khawar Rauf, M. Ebihara and S. Hameed

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.005 Å
R factor = 0.048
wR factor = 0.074
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N2     -   H2     ...       0.73 Ang. 
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N3     -   H3     ...       0.76 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1     ..  H4      ..       1.97 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?      

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           27.46
           From the CIF: _reflns_number_total               3824
           Count of symmetry unique reflns         2240
           Completeness (_total/calc)            170.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1584
           Fraction of Friedel pairs measured     0.707
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     ...          R      

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check