(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o985-o986 [ doi:10.1107/S1600536811010270 ]

(R)-2-[1-(2,6-Dichloro-3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl 3-oxide

H.-B. Wang, Z. Xiang, L.-L. Jing, M. Tian and X.-L. Sun

Online 26 March 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
R factor = 0.053
wR factor = 0.131
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      

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           25.10
           From the CIF: _reflns_number_total               4252
           Count of symmetry unique reflns         2418
           Completeness (_total/calc)            175.85%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1834
           Fraction of Friedel pairs measured     0.758
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          R      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 ALERT level G = General information/check it is not something unexpected

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