(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2506-o2507 [ doi:10.1107/S1600536805021896 ]

5-Methyl-2-methylsulfanyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

X.-L. Ren, C. Wu, H.-B. Li and H.-Z. Yang

Online 13 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.051
wR factor = 0.122
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found






Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.863     1.000
            Tmin(prime) and Tmax expected:      0.946     0.960
            RR(prime) =      0.876
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.88       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C7      ..       5.21 su    
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         31     
            C3  -C2  -C7  -N4      9.00  0.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         32     
            C1  -C2  -C7  -N4      8.00  0.00   1.555   1.555   1.555   1.555   

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   3 ALERT type 4 Improvement, methodology, query or suggestion