(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o486-o487 [ doi:10.1107/S1600536804004465 ]

2-[Hydroxy(4-nitrophenyl)methyl]cyclopent-2-en-1-one

F. Huo, C. Yin, W. Guo and C. Xia

Online 6 March 2004

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.005 Å
R factor = 0.069
wR factor = 0.171
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found






Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.685
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.48       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.69 e/A   3
PLAT430_ALERT_2_C Short Inter D...A Contact  O3     ..  O3      ..       2.89 Ang.  

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   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
   0 ALERT type 4 Improvement, methodology, query or suggestion