(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1593 [ doi:10.1107/S1600536811020964 ]

5-p-Tolyl-1,2,3,3a-tetrahydrobenzo[e]pyrrolo[2,1-b][1,3]oxazepin-10(5H)-one

Y.-Z. Jin, C.-E. Liu, R.-H. Zhang, D.-X. Fu and Y.-K. Lv

Online 11 June 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.053
wR factor = 0.188
Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.14      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     --  C14     ..       6.05 su   
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         20      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          6      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          3      

Alert level G
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C5     
PLAT793_ALERT_4_G The Model has Chirality at C13     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C17     (Verify) ....          R      

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

   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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check