(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1654-o1656 [ doi:10.1107/S1600536805012109 ]

Methyl indole-3-carboxylate

S.-C. Hu, R.-X. Tan, K. Hong, Z.-N. Yu and H.-L. Zhu

Online 14 May 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
R factor = 0.056
wR factor = 0.152
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       8.88
            Cell volume su given      =       6.00
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.146
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15       
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     -   C8      ..       6.16 su    

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

   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion