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Acta Cryst. (2012). E68, o2396
[ doi:10.1107/S1600536812029698 ]

4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide-ethanol-methanol (1/0.47/0.53)

M. M. Ghorab, M. S. Al-Said, A. A. Al-Mishari, C. K. Quah and H.-K. Fun

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C10
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5778 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.2071 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5778 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 62.98 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.963 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.21 PLAT213_ALERT_2_C Atom F1A has ADP max/min Ratio ..... 3.3 prola PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 PLAT417_ALERT_2_C Short Inter D-H..H-D H1N2 .. H1O3 .. 2.10 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.578 95
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.83 mm PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C18 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 12 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 5 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 90 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 3 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 9 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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