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Acta Cryst. (2012). E68, o2374-o2375
[ doi:10.1107/S1600536812030012 ]

(S,E)-3-[(2-Hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-2,3-dihydroquinazolin-4(1H)-one

D. Tinguiano, A. Sy, I. E. Thiam, M. Gaye and P. Retailleau


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.2 Ratio
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.975 PLAT148_ALERT_3_C su on the a - Axis is (Too) Large ........ 0.015 Ang. PLAT148_ALERT_3_C su on the b - Axis is (Too) Large ........ 0.0140 Ang. PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.1 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C16 -C21 1.36 Ang. PLAT725_ALERT_2_C D-H Calc 0.82000, Rep 0.84000 Dev... 0.02 Ang. O3 -H3O 1.555 1.555 # 47 PLAT725_ALERT_2_C D-H Calc 0.82000, Rep 0.84000 Dev... 0.02 Ang. O2 -H2O 1.555 1.555 # 47 PLAT726_ALERT_2_C H...A Calc 1.97000, Rep 1.95000 Dev... 0.02 Ang. H3O -N3 1.555 1.555 # 47 PLAT726_ALERT_2_C H...A Calc 1.75000, Rep 1.73000 Dev... 0.02 Ang. H2O -O1 1.555 5.445 # 47 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 36 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 7
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 68.18 From the CIF: _reflns_number_total 2947 Count of symmetry unique reflns 1732 Completeness (_total/calc) 170.15% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1215 Fraction of Friedel pairs measured 0.702 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.20 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 83 Perc. PLAT982_ALERT_1_G The C-f'= 0.003 Deviates from the IT-value 0.018 PLAT982_ALERT_1_G The N-f'= 0.006 Deviates from the IT-value 0.031 PLAT982_ALERT_1_G The O-f'= 0.011 Deviates from the IT-value 0.049 PLAT983_ALERT_1_G The C-f"= 0.002 Deviates from the IT-Value 0.009 PLAT983_ALERT_1_G The N-f"= 0.003 Deviates from the IT-Value 0.018 PLAT983_ALERT_1_G The O-f"= 0.006 Deviates from the IT-Value 0.032
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 12 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 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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