(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1301-o1302 [ doi:10.1107/S1600536804014345 ]

2-(4-Chlorophenyl)-5-methyl-6,7,8,9,10,11-hexahydrocycloocta[e][1,3]oxazolo[3,2-a]pyridin-12-ium perchlorate

D. V. Albov, V. B. Rybakov, E. V. Babaev and L. A. Aslanov

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.124
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C6      ..       5.58 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    -   C14     ..       5.33 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C19    -   C20     ..       5.64 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C20    -   C21     ..       6.17 su    
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl2     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C20 H21 Cl2 N1 O5
            Atom count from _chemical_formula_moiety:C20 H21 Cl2 N1 O2

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

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion