[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o182
[ doi:10.1107/S1600536812051719 ]

Diethyl [(2-chloroanilino)(1,3-diphenyl-1H-pyrazol-4-yl)methyl]phosphonate

G. Suresh, A. Nandakumar, V. Sabari, P. T. Perumal and S. Aravindhan


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.968 PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C12' .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14' .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O2 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0042 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C23 - C24 ... 1.42 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C25 - C26 ... 1.43 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -2.076 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 144
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 12 Perc. PLAT793_ALERT_4_G The Model has Chirality at C16 (Verify) .... S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 99 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 61 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 0 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 8 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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