(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5429-o5431 [ doi:10.1107/S1600536806045855 ]

(E)-4-Bromo-2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)methyl]-6-methoxyphenyl 4-methylbenzenesulfonate N,N-dimethylformamide solvate

J. Shi

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.046
wR factor = 0.133
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H1     ..  H29E    ..       2.09 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.67 Ratio
PLAT221_ALERT_4_C Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C27     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C28     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C29     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O1     ..  C29'    ..       2.97 Ang. 

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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