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Acta Cryst. (2012). E68, o232  [ doi:10.1107/S1600536811053852 ]

(3S*,4S*,E)-tert-Butyl 3,4-dibromo-5-oxocyclooct-1-enecarboxylate

M. Blanco, N. M. Garrido, F. Sanz and D. Diez

Online 23 December 2011


Key indicators

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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.959
Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT480_ALERT_4_C Long H...A H-Bond Reported H8A .. O3 .. 2.63 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 58 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 63 Perc.
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 66.47 From the CIF: _reflns_number_total 2170 Count of symmetry unique reflns 1425 Completeness (_total/calc) 152.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 745 Fraction of Friedel pairs measured 0.523 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT792_ALERT_1_G Note: The Model has Chirality at C3 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C4 (Verify) S PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 97 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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