(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o2449-o2451 [ doi:10.1107/S1600536804030247 ]

Turn-over of an oxazoline ring induced by chiral change of a folded ascidiacyclamide analogue: cyclo(Ile-D-aThr-D-Val-Thz-Ile-D-Oxz-D-Val-Thz) N,N-dimethylformamide disolvate

A. Asano and M. Doi

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.052
wR factor = 0.148
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.41 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for      C1_10     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for      N1_10     
PLAT322_ALERT_2_C Check Hybridisation of  SG_8   in Main Residue .          ?     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........        131       
PLAT751_ALERT_4_C Bond    Calc     0.84092, Rep    0.841(2) ......  Senseless su    
              OG1_2-H4_2    1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      109.40, Rep    109.4(2) ......  Senseless su    
              CB_2 -OG1_2-H4_2    1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C3 H7 N O                                                         

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           27.10
           From the CIF: _reflns_number_total              10109
           Count of symmetry unique reflns         5610
           Completeness (_total/calc)            180.20%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4499
           Fraction of Friedel pairs measured     0.802
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 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
   1 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion