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Acta Cryst. (2012). E68, o118  [ doi:10.1107/S1600536811052883 ]

Ethyl 2-diethylamino-4-oxo-3,5-diphenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

H.-T. Gao, L. Li, F. Ye and Y.-G. Hu

Online 14 December 2011


Key indicators

checkCIF/PLATON results

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Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.60 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0059 Ang PLAT410_ALERT_2_C Short Intra H...H Contact H11B .. H13C .. 1.93 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
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 26.00 From the CIF: _reflns_number_total 2192 Count of symmetry unique reflns 2194 Completeness (_total/calc) 99.91% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C13' PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C18' PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13 Perc. PLAT432_ALERT_2_G Short Inter X...Y Contact C14 .. C19' .. 2.96 Ang. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 114 C13' -N3 -C13 1.555 1.555 1.555 24.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 121 C18 -O3 -C18' 1.555 1.555 1.555 18.00 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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