(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3215
[ doi:10.1107/S1600536812043711 ]

3-(4-Chlorophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole

A. M. Islor, R. Yaradoni, B. Garudachari, T. Gerber, E. Hosten and R. Betz

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
R factor = 0.037
wR factor = 0.103
Data-to-parameter ratio = 19.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  N1      ..       2.74 Ang.

Author Response: The reported hydrogen bond is weak but present in the structure. It is discussed in the manuscript

PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O1      ..       2.65 Ang.

Author Response: The reported hydrogen bond is weak but present in the structure. It is discussed in the manuscript

PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  O1      ..       2.67 Ang.

Author Response: The reported hydrogen bond is weak but present in the structure. It is discussed in the manuscript

PLAT480_ALERT_4_C Long H...A H-Bond Reported H26    ..  O1      ..       2.70 Ang.

Author Response: The reported hydrogen bond is weak but present in the structure. It is discussed in the manuscript

PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........    <I>C</I     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          3      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00500 Ang.

Author Response: values checked, are correct

PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          R

Author Response: correct CIP-designator chirality confirmed for ORTEP plot


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

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: Islor, Yaradoni, Garudachari - synthesis, research and project settled around compound; Eric Hosten - mounting and selecting of crystals which was very time-consuming due to quality of sample; Thomas Gerber - initiator of this cooperation and supervisor of Xray facility; Richard Betz - structure solution and refinement as well as write up of this manuscript


   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