(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2191 [ doi:10.1107/S1600536811029771 ]

7-Benzyl-2-[(cyclopropylmethyl)amino]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

H. Chen

Online 30 July 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.058
wR factor = 0.157
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C23    --  C24     ..        5.5 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C52     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C50     
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N8     -   H8A    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         11      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced .....          ?

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 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
   5 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
   1 ALERT type 5 Informative message, check