Acta Cryst. (2004). E60, o727-o728  [ doi:10.1107/S1600536804007615 ]

(4aSR,7RS,9aRS)-9a-Bromo-7-methyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5⁶-thia-1,4-benzocyclohepten-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) = 0.003 Å
• R factor = 0.029
• wR factor = 0.078
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.68       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.125     0.159
            Tmin' and Tmax expected:      0.137     0.155
            RR' =      0.887
            Please check that your absorption correction is appropriate.
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         13       

   0 ALERT level A = In general: serious problem
   1 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
   0 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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