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Acta Cryst. (2011). E67, o228  [ doi:10.1107/S1600536810053122 ]

(3S)-2-Benzyl-3-carboxy-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate

T. Naicker, T. Govender, H. G. Kruger and G. E. M. Maguire

Online 24 December 2010


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Alert level A DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards.
Alert level C PLAT417_ALERT_2_C Short Inter D-H..H-D H2 .. H3A .. 2.14 Ang. PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
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 28.30 From the CIF: _reflns_number_total 4158 Count of symmetry unique reflns 2195 Completeness (_total/calc) 189.43% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1963 Fraction of Friedel pairs measured 0.894 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 5 PLAT791_ALERT_4_G Note: The Model has Chirality at N1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 3 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 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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