[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Supplementary Material][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o917-o918  [ doi:10.1107/S1600536812008264 ]

Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate

B. Abu Thaher, P. Koch, D. Schollmeyer and S. Laufer

Online 29 February 2012


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT213_ALERT_2_B Atom C9B has ADP max/min Ratio ..... 4.1 oblat PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0108 Ang
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.610 From the CIF: _refine_ls_abs_structure_Flack_su 0.100 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.610 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT213_ALERT_2_C Atom N12A has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom C6B has ADP max/min Ratio ..... 3.1 oblat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.9 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16B PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of O4L PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C2L PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C3L PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 30
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.93 From the CIF: _reflns_number_total 9562 Count of symmetry unique reflns 5168 Completeness (_total/calc) 185.02% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4394 Fraction of Friedel pairs measured 0.850 Are heavy atom types Z>Si present yes PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of S1 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of S1A PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 25 Perc. PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1B .. Cl2B . 3.39 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 19 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.24
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 12 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster