(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1025-o1027 [ doi:10.1107/S1600536806004065 ]

3-(1H-Indol-3-yl)-2-[3-(4-methoxybenzoyl)thioureido]propionic acid

N. Ngah, N. Dariman and B. M. Yamin

Online 15 February 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.071
wR factor = 0.139
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C2      ..       2.99 Ang.  

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

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


checkCIF publication errors

Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 351
               'calc w=1/[\s2^(Fo2^)+(0.0428P)2^+2.2534P] where P=(Fo2^+2Fc2^)/3'
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

   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