(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2410-o2412 [ doi:10.1107/S1600536805020842 ]

2,5-Dimethyl-7-phenylsulfonyl-5,6-dihydroindolo[2,3-c]benzazepin-12-one

T. Ravishankar, K. Chinnakali, N. Arumugam, P. C. Srinivasan, A. Usman and H.-K. Fun

Online 6 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.051
wR factor = 0.123
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C20A   -   C21A    ..       7.76 su    

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C20B   -   C21B    ..       6.87 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C11B     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C13B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C9B     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C9B    -C14B          1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H24D   ..  CG1     ..       2.90 Ang.  

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           28.29
           From the CIF: _reflns_number_total               8896
           Count of symmetry unique reflns         5223
           Completeness (_total/calc)            170.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3673
           Fraction of Friedel pairs measured     0.703
           Are heavy atom types Z>Si present        yes

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion