(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1820-o1822 [ doi:10.1107/S1600536804022494 ]

(2S,3R,4R,5S)-3,4-O-Isopropylidene-2-methyl-1-oxa-6,9-diazaspiro[4.5]decane-7,10-dione

D. J. Watkin, M. Müller, Y. Blèriot, M. I. Simone and G. W. J. Fleet

Online 25 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.073
wR factor = 0.139
Data-to-parameter ratio = 7.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89       

Alert level B
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.88       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.76 Ratio 
PLAT353_ALERT_3_B Long    N-H Bond (0.87A)   N14    -   H14    ...       1.09 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.11       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom O421    has ADP max/min Ratio .............       3.50 prolat
PLAT213_ALERT_2_C Atom O420    has ADP max/min Ratio .............       3.50 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.57 Ratio 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.42       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           26.56
           From the CIF: _reflns_number_total               2417
           From the CIF: _diffrn_reflns_limit_ max hkl   13.    8.   17.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.   -8.  -17.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   13.   10.   17.
           Calculated minimum hkl  -13.  -10.  -17.
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           26.56
           From the CIF: _reflns_number_total               2417
           Count of symmetry unique reflns         2751
           Completeness (_total/calc)             87.86%
           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

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

   4 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
   6 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion