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[Contents scheme]

Acta Cryst. (2013). E69, o1664-o1665
[ doi:10.1107/S1600536813028158 ]

4-Meth­oxy-N-[(4-methyl­phen­yl)sulfon­yl]benzamide including an unknown solvate

S. Sreenivasa, B. S. Palakshamurthy, J. Tonannavar, Y. Jayashree, A. G. Sudha and P. A. Suchetan

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5466
Author Response: In this particular structure determination, the crystals did not diffract out that far. Inclusion of the very weak data beyond 22.9 Deg did not enhance the structure refinement. However the structure was solved without any ambiguity.

Alert level B PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.86 Deg. PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 2 Check
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0044 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.388 Check PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.92 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 3 Units PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 142 A   3 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1 Note PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! Info PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 53 % PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check
1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: SS and AGS synthesized and characterized the compound. PAS and BSP solved and analyzed the data. JT and YJ collected the data and prepared the publication material.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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