[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2725
[ doi:10.1107/S1600536812035027 ]

1-(1,5-Diphenyl-4-phenylsulfonyl-1H-pyrazol-3-yl)ethanone

H.-K. Fun, C. K. Quah, H. A. Abdel-Aziz and H. A. Ghabbour


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C14B -- C15B .. 7.7 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C20A
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5829 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 63.99 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.961 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) ... 3.4 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18A PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 53 A   3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.583 267
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.66 mm PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 69 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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