(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o25-o27 [ doi:10.1107/S1600536803027041 ]

N-(2-Benzyloxyethyl)-4,7-dimethyl-6-(1,3-dithiolan-2-yl)-1,2,3,4,5,6-hexahydro-1,5-methano-2-azocino[4,3-b]indol-2-one

T. Hökelek, N. Uludag and S. Patir

Online 6 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.056
wR factor = 0.155
Data-to-parameter ratio = 8.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C17     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C18     
PLAT331_ALERT_2_C Small Av. Phenyl C-C Dist. C18    -   C23      =       1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.29
           From the CIF: _reflns_number_total               2790
           Count of symmetry unique reflns         2790
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present          yes

   1 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

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