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Acta Cryst. (2010). E66, o388  [ doi:10.1107/S1600536810001315 ]

Ethyl (2S,4R)-4-(4-bromophenyl)-2-hydroxy-5,10-dioxo-3,4,5,10-tetrahydro-2H-benzo[g]chromene-2-carboxylate

W. Zhang, Y. Wang, G. Zhang and X. Xu

Online 16 January 2010

Key indicators

checkCIF/PLATON results

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Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 -- C3 .. 5.41 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT413_ALERT_2_C Short Inter XH3 .. XHn H7 .. H22D .. 2.14 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 4
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 27.44 From the CIF: _reflns_number_total 4549 Count of symmetry unique reflns 2473 Completeness (_total/calc) 183.95% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2076 Fraction of Friedel pairs measured 0.839 Are heavy atom types Z>Si present yes PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 6.00 Perc. PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C2 -C11 1.44 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C12 (Verify) .... S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 0 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 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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