[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3296
[ doi:10.1107/S1600536812045175 ]

2-[(Adamantan-1-yl)aminomethyl]-4-chlorophenol hemihydrate

X.-D. Jin, X.-Y. Yin, L.-S. Xu, C.-H. Ge and X.-H. Chang


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 7.3 Ratio PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C PLAT193_ALERT_1_C Cell and Diffraction Temperatures differ by .... 2 Deg PLAT245_ALERT_2_C U(iso) H1W Smaller than U(eq) O1W by ... 0.013 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0058 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.848 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.596 27
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT793_ALERT_4_G The Model has Chirality at C2 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C6 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 53 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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