(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o3860 [ doi:10.1107/S1600536807040652 ]

2-(1-Hydroxy-2-pyridyl)acetamide monohydrate

T. Liu and J.-Y. Zhu

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.005 Å
R factor = 0.055
wR factor = 0.187
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C6      ..      17.45 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C6     -   C7      ..       7.39 su   
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1A    ..  H3B     ..       1.13 Ang. 
PLAT480_ALERT_4_B Long H...A H-Bond Reported H1A    ..  O1      ..       3.10 Ang. 

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.63 Sigma
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.64 mm   
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.70      
PLAT320_ALERT_2_C Check Hybridisation of  C6     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C5     -   C6     ...       1.37 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C6      ..       2.98 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  O1      ..       2.61 Ang. 
PLAT482_ALERT_4_C Small D-H..A Angle Rep for O1     ..  O1      ..      91.00 Deg. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check