(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o908-o910 [ doi:10.1107/S1600536806003825 ]

2,2-Dimethyl-1,4-dihydro-2H-3,1-benzoxazine

M. Odabasoglu, O. Özdamar and O. Büyükgüngör

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.030
wR factor = 0.061
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C7      ..       6.46 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12    -   C17     ..       5.87 su    
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20C   ..  O1      ..       2.86 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O2      ..       2.68 Ang.  

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total               3493
           Count of symmetry unique reflns         2037
           Completeness (_total/calc)            171.48%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1456
           Fraction of Friedel pairs measured     0.715
           Are heavy atom types Z>Si present         no

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

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