(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o287-o288 [ doi:10.1107/S1600536804001333 ]

(2R,4S,5R)-3,4-Dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidine(P-B)borane

M. J. Johansson, N. Kann and K. Larsson

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.048
wR factor = 0.134
Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       1.00 mm    
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....         F1     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         C7     

Alert level C
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        F1'     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         F3     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        F3'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc. 

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           27.03
           From the CIF: _reflns_number_total               4085
           Count of symmetry unique reflns         2339
           Completeness (_total/calc)            174.65%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1746
           Fraction of Friedel pairs measured     0.746
           Are heavy atom types Z>Si present          yes

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

   0 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