(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1187-o1188 [ doi:10.1107/S1600536806006544 ]

(2''S,5''R,7''S)-2-[2'-(2''-Methyl-1'',6''-dioxaspiro[4.5]dec-7''-yl)ethylsulfonyl]-1,3-benzothiazole

G. R. Clark, J. E. Robinson and M. A. Brimble

Online 28 February 2006

Key indicators

Single-crystal X-ray study
T = 84 K
Mean (C-C) = 0.002 Å
R factor = 0.022
wR factor = 0.058
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.04       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.68 mm    
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         25       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.08
           From the CIF: _reflns_number_total               3685
           Count of symmetry unique reflns         2180
           Completeness (_total/calc)            169.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1505
           Fraction of Friedel pairs measured     0.690
           Are heavy atom types Z>Si present        yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion