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Acta Cryst. (2012). E68, o149-o150  [ doi:10.1107/S1600536811053190 ]

(2R)-8-Benzyl-2-[(S)-hydroxy(phenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one

K. Brzezinski, R. Lazny, M. Sienkiewicz, S. Wojtulewski and Z. Dauter

Online 17 December 2011


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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.945 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 3
Alert level C PLAT480_ALERT_4_C Long H...A H-Bond Reported H6B .. O3 .. 2.61 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 37 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 77 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
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 73.62 From the CIF: _reflns_number_total 3323 Count of symmetry unique reflns 2066 Completeness (_total/calc) 160.84% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1257 Fraction of Friedel pairs measured 0.608 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.65 mm PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.13
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 0 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 8 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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