(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4775-o4777 [ doi:10.1107/S1600536806035616 ]

Sandine: a catharanthus-derived alkaloid

J.-M. Gu and X.-R. Hu

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.064
wR factor = 0.173
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C4     -   C20     ..       8.00 su   

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O11    -   C1      ..       5.99 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N11    -   C7      ..       5.48 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N31    -   C38     ..       6.51 su   

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           27.48
           From the CIF: _reflns_number_total               4648
           Count of symmetry unique reflns         4666
           Completeness (_total/calc)             99.61%
           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
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C32    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C34    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C40    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C47    = .          S      

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

   9 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check