(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1727-o1728 [ doi:10.1107/S1600536811022768 ]

1-(1-Hydroxyethyl)-7,8-dihydroindolo[2,3-a]pyridine[3,4-g]quinolizin-5(13H)-one (angustoline) monohydrate from Nauclea subdita (Rubiaceae)

S. Y. Liew, M. R. Mukhtar, K. Awang, M. R. Mustafa and S. W. Ng

Online 18 June 2011

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.098
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         28      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         89 Perc.

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           74.20
           From the CIF: _reflns_number_total               3252
           Count of symmetry unique reflns         1886
           Completeness (_total/calc)            172.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1366
           Fraction of Friedel pairs measured     0.724
           Are heavy atom types Z>Si present         no
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT791_ALERT_4_G Note: The Model has Chirality at C19    (Verify)          S      
PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by .       0.25      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check