(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1336-o1337 [ doi:10.1107/S160053680401637X ]

2-[7-Fluoro-3,4-dihydro-4-(3-iodoprop-2-ynyl)-3-oxo-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-2H-isoindole-1,3-dione

Z.-K. Hou, Y.-G. Ren, M.-Z. Huang, J. Song and L.-G. Chen

Online 17 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.030
wR factor = 0.060
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT431_ALERT_2_A Short Inter HL..A Contact  I1     ..  O1      ..       2.86 Ang.  

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.78 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O2     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C17     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            I1  -C1  -C2  -C3     20.00 24.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            C1  -C2  -C3  -N1    -83.00 21.00   1.555   1.555   1.555   1.555   

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           26.40
           From the CIF: _reflns_number_total               3752
           Count of symmetry unique reflns         1983
           Completeness (_total/calc)            189.21%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1769
           Fraction of Friedel pairs measured     0.892
           Are heavy atom types Z>Si present          yes

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion