(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2949 [ doi:10.1107/S160053681004273X ]

7-Chloro-1,2-dihydrofuro[2,3-c]isoquinolin-5-amine

K. Okuda, T. Hirota, K. Sasaki and H. Ishida

Online 30 October 2010

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
R factor = 0.031
wR factor = 0.083
Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.45      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      

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           29.97
           From the CIF: _reflns_number_total               2776
           Count of symmetry unique reflns         1465
           Completeness (_total/calc)            189.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1311
           Fraction of Friedel pairs measured     0.895
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   2 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
   0 ALERT type 5 Informative message, check