(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2608
[ doi:10.1107/S1600536812033533 ]

9-(Thiophen-2-yl)-8,9-dihydro-3H-pyrazolo[4,3-f]quinolin-7(6H)-one ethanol monosolvate

J. Peng and R. Jia

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.154
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  C14     ..        5.2 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0048 Ang  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C14    ...       1.34 Ang. 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -12.284      
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.622      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         27      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          4      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         11 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................        100 Perc.
PLAT793_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 108
              between the pyridine N---C~fused~---C~fused---C(thiophene) plane and the
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing