(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1880-o1882 [ doi:10.1107/S1600536804023694 ]

N-[(1S,2S,3R)-2-Bromo-3-(tert-butyldiphenylsiloxy)-1-phenyl-4-(phenylsulfinyl)butyl]benzenesulfonamide

K. Ravikumar, G. Y. S. K. Swamy, S. Raghavan and C. N. Kumar

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.130
Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.13 Ratio 

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.07 Ratio 
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        C36     

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.30       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....          0 Ang.  
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C19     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C21     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C17     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C20     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  S1      ..       3.51 Ang.  

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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