Acta Cryst. (2004). E60, o731-o732  [ doi:10.1107/S1600536804007639 ]

(4aSR,9aSR)-9a-Methyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5⁶-thiabenzo-1,4-cyclohepten-9-one

M. Zeller, A. D. Hunter, P. Sampson and N. Chumachenko

Online 9 April 2004

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.002 Å
• R factor = 0.038
• wR factor = 0.102
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.585     0.916
            Tmin' and Tmax expected:      0.882     0.916
            RR' =      0.663
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.66       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     -   C9      ..       7.26 su    

Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O8     -   C9      ..       5.34 su    
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12       

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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