Acta Cryst. (2005). E61, o860-o862  [ doi:10.1107/S1600536805006227 ]

Amygdalin trihydrate

L. Eriksson and G. Widmalm

Online 4 March 2005

Key indicators

• Single-crystal synchrotron study
• T = 110 K
• Mean (C-C) = 0.002 Å
• R factor = 0.037
• wR factor = 0.097
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.98 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.40 Ratio 

Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2Y    ..  H3Y     ..       1.84 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O2'     has ADP max/min Ratio .............       3.20 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.53 Ratio 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            O7  -C7  -C8  -N1    172.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         16     
            C1  -C7  -C8  -N1     51.00  3.00   1.555   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         29       

Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
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           45.94
           From the CIF: _reflns_number_total               5454
           Count of symmetry unique reflns         5630
           Completeness (_total/calc)             96.87%
           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

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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