(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2125-o2127 [ doi:10.1107/S1600536805018283 ]

Ethyl 2-amino-4-(3-fluorophenyl)-4H-benzo[h]chromene-3-carboxylate

C. Guo, X.-F. Gu, L.-D. Zhang and Y. Li

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.084
wR factor = 0.289
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.289
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.120
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT084_ALERT_2_C High R2 Value ..................................       0.29       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.97
           From the CIF: _reflns_number_total               3509
           From the CIF: _diffrn_reflns_limit_ max hkl   10.    7.   38.
           From the CIF: _diffrn_reflns_limit_ min hkl    0.    0.  -38.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.    7.   40.
           Calculated minimum hkl  -11.   -7.  -40.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion