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Acta Cryst. (2012). E68, o91  [ doi:10.1107/S1600536811052706 ]

3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1[lambda]6,2-benzothiazin-2-yl)methyl]benzonitrile

N. Sattar, H. L. Siddiqui, T. Hussain, S. Aslam and M. Parvez

Online 10 December 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0056 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 46 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 15
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 17.53 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C19 - C23 ... 1.45 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C42 - C46 ... 1.44 Ang. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C23 H16 N2 O4 S
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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