(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4864-o4865 [ doi:10.1107/S1600536806039948 ]

2-[(4-Chlorophenyl)hydroxymethyl]-5,5-dimethyl-4-phenyl-1,3,2-dioxaphosphorinan-2-one

N. Zuo and H.-W. He

Online 7 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.112
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.08 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.08 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C8     -   C11     ..       5.95 su   
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6      
PLAT731_ALERT_1_C Bond    Calc     0.81(3), Rep   0.814(10) ......       3.00 su-Ra
              O4   -H4A     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.81(3), Rep   0.814(10) ......       3.00 su-Ra
              O4   -H4A     1.555   1.555                                      

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           26.99
           From the CIF: _reflns_number_total               3837
           Count of symmetry unique reflns         2148
           Completeness (_total/calc)            178.63%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1689
           Fraction of Friedel pairs measured     0.786
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P1     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          R      

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

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