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Acta Cryst. (2008). E64, o1955-o1956  [ doi:10.1107/S1600536808029309 ]

trans-rac-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate

M. Akkurt, S. Öztürk Yildirim, M. G. Bogdanov, M. I. Kandinska and O. Büyükgüngör


Key indicators

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 2.043 Test value = 1.600 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 2.04 e/A    PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.64 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.53 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for S2 -- C18 .. 16.25 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C18 -- C19 .. 8.41 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C19 -- C20 .. 17.73 su PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C18 - C19 ... 1.59 Ang.
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.306 PLAT084_ALERT_2_C High R2 Value .................................. 0.31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C19 - C20 ... 1.54 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 400 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C29 H27 N O4 S2
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT793_ALERT_4_G Check the Absolute Configuration of C9 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of C17 ..... S
0 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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