(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o76-o77 [ doi:10.1107/S160053681105255X ]

(2E)-2-[(3E)-4-Phenylbut-3-en-2-ylidene]hydrazinecarboxamide

S. Samshuddin, R. J. Butcher, S. O. Yildirim, M. Akkurt, B. Narayana and H. S. Yathirajan

Online 10 December 2011

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.055
wR factor = 0.176
Data-to-parameter ratio = 21.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .        206 A   3

Author Response: In the crystal structure, there is an 206 \%A^3^ void, but the low electron density (0.26 e.\%A^-3^) in the difference Fourier map suggests no solvent molecule occupying this void.


Alert level C
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C8     ...       1.33 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3C    ..  H3C     ..       2.14 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          7      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        296      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         40 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  C6B    ..  C6B     ..       3.01 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   3 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: S. Samshuddin, B. Narayana and H.S. Yathirajan - did the synthesis, crystalized the title compound and prepared the chemical sections of the manuscript. R. J. Butcher and S. Ozturk Y\?ild\?ir\?im - collected the XRD data, and solved and refined the crystal structure. M. Akkurt - checked the structure, drawn the scheme and figures, and prepared the 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