(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4824-o4826 [ doi:10.1107/S1600536806040141 ]

Conformational chirality of dimethyl adamantanoylmalonate

K. Molcanov, B. Kojic-Prodic, M. Matkovic and K. Mlinaric-Majerski

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.048
wR factor = 0.147
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.817     0.940
            RT(exp) =      1.151
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.19      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.24 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2B     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1B    ..  O2A     ..       2.67 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  O1A     ..       2.62 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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