[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3456
[ doi:10.1107/S1600536812047939 ]

(2E)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one

S. B. Vepuri, H. C. Devarajegowda, S. Jeyaseelan, S. Anbazhagan and Y. R. Prasad


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.978 PLAT234_ALERT_4_C Large Hirshfeld Difference C12B -- C17B .. 0.16 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0123 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3
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 28.02 From the CIF: _reflns_number_total 5988 Count of symmetry unique reflns 3142 Completeness (_total/calc) 190.58% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2846 Fraction of Friedel pairs measured 0.906 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the 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 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C13 H8 Br2 O S PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.01 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 65 PLAT931_ALERT_5_G Check Twin Law ( 0 1 0)[ ] Estimated BASF 0.90 PLAT931_ALERT_5_G Check Twin Law ( )[ 0-1 0] Estimated BASF 0.90
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 10 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 6 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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