(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1484-o1485 [ doi:10.1107/S1600536809019461 ]

6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3H)-one dihydrate

H.-K. Fun, K. Balasubramani, A. Hazra, M. Kumar Das and S. Goswami

Online 6 June 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.063
wR factor = 0.162
Data-to-parameter ratio = 23.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.78 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.27 Ratio
PLAT420_ALERT_2_C D-H Without Acceptor       N1A    -   H1AA   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N1B    -   H1BA   ...          ?      

Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         30      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check