(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o82 [ doi:10.1107/S1600536810050701 ]

2-Azaniumyl-4-(ethylcarbamoyl)butanoate: the zwitterionic form of the amino acid theanine

S.-K. Kang, Y.-H. Chen, S.-S. Qian and H. Hu

Online 11 December 2010

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.051
wR factor = 0.147
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.08 Ratio

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uso(min) ...       6.26 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C2      ..       5.29 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C6'     
PLAT245_ALERT_2_C U(iso) H6B     Smaller than U(eq) C7'     by ...       0.04 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.53      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         74      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      25.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         26      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        273 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        273 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check