(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o2852 [ doi:10.1107/S1600536807019964 ]

Ethyl 1-butyl-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidine-5-carboxylate

J. R. Sabino, I. Vencato, R. M. Bastos and S. Cunha

Online 10 May 2007

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.135
Data-to-parameter ratio = 9.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.63 Ratio

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.79 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT245_ALERT_2_C U(iso) H17B    Smaller than U(eq) C18B    by ...       0.03 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           67.13
           From the CIF: _reflns_number_total               2034
           Count of symmetry unique reflns         1764
           Completeness (_total/calc)            115.31%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       270
           Fraction of Friedel pairs measured     0.153
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 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
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check