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Acta Cryst. (2011). E67, o284  [ doi:10.1107/S1600536810054346 ]

rac-4-[4-Cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxy-N,N-dimethylbutanaminium hemifumarate

E.-J. Wang and G.-Y. Chen

Online 8 January 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.802 Test value = 0.675 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.76 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.80 eA-3 PLAT230_ALERT_2_C Hirshfeld Test Diff for C4 -- C19 .. 5.31 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 41 PLAT231_ALERT_4_C Hirshfeld Test (Solvent) O4 -- C21 .. 5.47 su PLAT231_ALERT_4_C Hirshfeld Test (Solvent) C21 -- C22 .. 5.81 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C21 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 90
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11.00 Perc. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C4 - C19 ... 1.44 Ang. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55 C3 -C4 -C19 -N2 -164.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 56 C5 -C4 -C19 -N2 15.00 14.00 1.555 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 6 C16' -N1 -C16 1.555 1.555 1.555 27.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 7 C17 -N1 -C17' 1.555 1.555 1.555 24.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 12 C18' -N1 -C18 1.555 1.555 1.555 23.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 72 C16 -C15 -C16' 1.555 1.555 1.555 27.90 Deg. PLAT793_ALERT_4_G The Model has Chirality at C13 (Verify) .... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 11 ALERT level G = General alerts; check 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 3 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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