(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o427-o428 [ doi:10.1107/S1600536805000991 ]

12,13-Dihydro-12-oxo-13-phenylbenzo[b]naphth[f][1,4]oxazepine-2,3-dicarbonitrile

S. Isik, M. Yavuz, N. Akdemir, E. Agar and M. Özil

Online 29 January 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.033
wR factor = 0.076
Data-to-parameter ratio = 8.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C13     ..       5.34 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10    -   C13    ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C11    -   C14    ...       1.43 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            C9  -C10 -C13 -N2    -95.00 18.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            C11 -C10 -C13 -N2     84.00 18.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         51     
            C12 -C11 -C14 -N3    100.00 33.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         52     
            C10 -C11 -C14 -N3    -79.00 33.00   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           26.99
           From the CIF: _reflns_number_total               2244
           Count of symmetry unique reflns         2324
           Completeness (_total/calc)             96.56%
           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           no

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   5 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