[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o840
[ doi:10.1107/S160053681301180X ]

1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one

U. H. Patel, S. A. Gandhi, V. M. Barot and N. V. S. Varma


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C32
Alert level C PLAT213_ALERT_2_C Atom F33 has ADP max/min Ratio ..... 3.1 prola PLAT213_ALERT_2_C Atom F34 has ADP max/min Ratio ..... 3.2 prola PLAT230_ALERT_2_C Hirshfeld Test Diff for F35 -- C32 .. 6.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 -- C23 .. 6.7 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0054 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H31 .. O9 .. 2.67 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H21 .. F37 .. 2.72 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H29 .. F33 .. 2.64 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.243 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 PLAT926_ALERT_1_C Reported and Calculated R1 Differ by ......... -0.0011 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 16.54
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 1 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.15 PLAT128_ALERT_4_G Note: Alternate Setting of Space-group P21/c . P21/n PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C17 PLAT793_ALERT_4_G The Model has Chirality at C5 (Verify) .... R
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 15 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 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 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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