(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1183 [ doi:10.1107/S1600536810014728 ]

Ethyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate

C. N. Lamb, Z. Assefa and R. E. Sykora

Online 28 April 2010

Key indicators

Single-crystal X-ray study
T = 295 K, P = 0.0 kPa
Mean (C-C) = 0.003 Å
R factor = 0.040
wR factor = 0.108
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.08 Ratio

Author Response: The terminal CH3 group corresponding to C8 has a relatively large degree of thermal motion. Several addition "B" and "C" level alerts have also been generated due to the large thermal motion of C8. Multiple data collections on different crystals have yielded similar results. We do not have a cold stream to perform data collection at low temperature.


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.82 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C7     

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     --  C6      ..       5.80 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       5.71 su   
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C7     -   C8     ...       1.35 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT234_ALERT_4_C Large Hirshfeld Difference C7     --  C8      ..       0.17 Ang. 

Alert level G
PLAT793_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check