(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1112-o1114 [ doi:10.1107/S1600536805008585 ]

6-tert-Butyl-4-isopropylideneamino-3-methylsulfanyl-1,2,4-triazin-5(4H)-one

D. Chopra, T. P. Mohan, K. S. Rao and T. N. Guru Row

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 290 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.106
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N3     -   C1      ..       6.84 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.10       

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           25.00
           From the CIF: _reflns_number_total               2466
           Count of symmetry unique reflns         1435
           Completeness (_total/calc)            171.85%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1031
           Fraction of Friedel pairs measured     0.718
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion