(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1448 [ doi:10.1107/S1600536808020588 ]

(2R)-Ethyl 2-(5-bromo-2,3-dioxoindolin-1-yl)propanoate

A. V. Kurkin, A. A. Bernovskaya, M. A. Yurovskaya and V. B. Rybakov

Online 9 July 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.052
wR factor = 0.140
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT115_ALERT_5_B ADDSYM Detects Noncrystallographic Inversion ...         86 PerFi

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C6B     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14B   -   C15B   ...       1.42 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2A    -   C3A    ...       1.55 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2B    -   C3B    ...       1.55 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O12A   ..  C3B     ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O12B   ..  C3A     ..       2.98 Ang. 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           74.90
           From the CIF: _reflns_number_total               5502
           Count of symmetry unique reflns         2936
           Completeness (_total/calc)            187.40%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2566
           Fraction of Friedel pairs measured     0.874
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C10A   ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C10B   ...          R      

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

   2 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check