[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o389
[ doi:10.1107/S1600536813004108 ]

Diethyl 2,6-dimethyl-4-[4-(3-phenylacryloyloxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate hemihydrate

P. Sharmila, C. Suresh Kumar, K. Ananth, S. Narasimhan and S. Aravindhan


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference O6 -- C27B .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C10 -C15 1.37 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.112 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C27B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 6 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT793_ALERT_4_G The Model has Chirality at C16 (Verify) .... S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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