(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o871-o872 [ doi:10.1107/S1600536806001735 ]

(E)-4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one

S.-F. Wang, L.-J. Zhou and X. Yang

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.046
wR factor = 0.140
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc   16.015(9), Rep    2.772(2), Dev..    1471.44 Sigma 
              O2   -O1      1.555   4.665                                       
PLAT726_ALERT_1_A H...A   Calc    15.49000, Rep     2.08000 Dev...      13.41 Ang.  
              H2   -O1      1.555   4.665                                       
PLAT728_ALERT_1_A D-H..A  Calc      129.00, Rep      141.00 Dev...      12.00 Deg.  
              O2   -H2   -O1      1.555   1.555   4.665                         

Alert level B
PLAT737_ALERT_1_B D...A   Calc   16.015(9), Rep    2.772(2) ......       4.50 su-Rat
              O2   -O1      1.555   4.665                                       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.42
           From the CIF: _diffrn_reflns_theta_full          28.42
           From the CIF: _reflns_number_total               2355
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2519
           Completeness (_total/calc)             93.49%
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion