(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o960-o961 [ doi:10.1107/S1600536805006859 ]

N-(2-Hydroxy-1-naphthylmethyl)-(S)-proline

C.-M. Dong, L.-G. Chen, X.-M. Duan, X.-G. Shu, T. Zeng and Y. Li

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.039
wR factor = 0.113
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.16 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C15    -   C16     ..       6.36 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.73(3), Rep   1.731(12) ......       2.50 su-Rat
              H3   -O2      1.555   3.656                                       

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           27.97
           From the CIF: _reflns_number_total               1980
           Count of symmetry unique reflns         1980
           Completeness (_total/calc)            100.00%
           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

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

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion