(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3271
[ doi:10.1107/S1600536812044662 ]

4-Methoxy-4-methyl-6-phenyl-1,3-diazinane-2-thione

S. Samshuddin, B. Narayana, H. S. Yathirajan, 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 = 0.032
wR factor = 0.089
Data-to-parameter ratio = 20.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  C2      ..        5.2 su

Author Response: scattering sites assigned correctly

PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    --  C14     ..        5.4 su

Author Response: scattering sites assigned correctly

PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      
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 ...          ?
PLAT793_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R

Author Response: correct chirality was assigned based on the ORTEP plot

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

Author Response: correct chirality was assigned based on the ORTEP plot


   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 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: Samshuddin, Narayana, Yathirajan - 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