[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3423
[ doi:10.1107/S1600536812047435 ]

31-Benzyloxy-5,11,17,23,29-penta-tert-butylcalix[5]arene-32,33,34,35-tetraol

C. Gargiulli, G. Gattuso, A. Notti, F. Nicoló and A. Pappalardo


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.8 Ratio PLAT420_ALERT_2_B D-H Without Acceptor O2 - H2 ... ?
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.973 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.81 PLAT213_ALERT_2_C Atom C62 has ADP max/min Ratio ..... 3.3 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.4 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C21 -- C22 .. 5.5 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C38 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C45 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C52 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C59 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C22 -C27 1.37 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H3 .. H7A .. 1.97 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 74 A   3 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -3.900 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 243 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 28 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 12 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 18 Perc. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 120 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 41 PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 2
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 19 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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