(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, o4148 [ doi:10.1107/S1600536807045576 ]

rac-Diethyl [(1S,2R)-1-(4-bromophenyl)-6-hydroxy-3-oxo-2,3-dihydro-1H-benzo[f]chromen-2-yl]phosphonate

H. Krawczyk, L. Albrecht, J. Wojciechowski and W. M. Wolf

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.023
wR factor = 0.064
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.31 Ratio

Author Response: This problem follow from the disorder detected in the dietoxyphosphoryl substituent. The disordered H's have higher U's than remaining well defined H's atoms. X-ray data were collected at 90 K, the final R for all reflections is 0.026. The structure refinement was stable and all H's (including those disordered) were localized on a difference Fourier maps.


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.67 Ratio

Alert level C
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         11      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br     ..  O1      ..       3.18 Ang. 

Alert level G
PLAT793_ALERT_1_G Check the Absolute Configuration of C2     = ...          R      
PLAT793_ALERT_1_G Check the Absolute Configuration of C3     = ...          S      

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

   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check