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Acta Cryst. (2012). E68, o56-o57  [ doi:10.1107/S160053681105241X ]

(Z)-3-(4-Chlorophenyl)-2-{[N-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile

R. Madhanraj, S. Murugavel, D. Kannan and M. Bakthadoss

Online 14 December 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.2 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C16 -- C24 .. 7.5 su
Alert level C PLAT213_ALERT_2_C Atom O1 has ADP max/min Ratio ..... 3.3 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.5 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C18 -C23 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0044 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 13
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.88 From the CIF: _reflns_number_total 4850 Count of symmetry unique reflns 2817 Completeness (_total/calc) 172.17% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2033 Fraction of Friedel pairs measured 0.722 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C16 - C24 ... 1.43 Ang. PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40 C17 -C16 -C24 -N2 -147.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 41 C15 -C16 -C24 -N2 37.00 6.00 1.555 1.555 1.555 1.555
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 7 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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