[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3290-o3291
[ doi:10.1107/S1600536812044479 ]

11-Hydroxy-9-[1-(4-methylphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.01,8.02,6.012,17]octadeca-12,14,16-triene-8-carbonitrile

S. Suhitha, T. Srinivasan, R. Rajesh, R. Raghunathan and D. Velmurugan


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.2 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 -- C33 .. 5.8 su PLAT411_ALERT_2_C Short Inter H...H Contact H16A .. H30 .. 2.13 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.567 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.99 From the CIF: _reflns_number_total 6406 Count of symmetry unique reflns 3707 Completeness (_total/calc) 172.81% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2699 Fraction of Friedel pairs measured 0.728 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C18 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C19 (Verify) R PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 24
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 12 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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