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Acta Cryst. (2012). E68, o3149-o3150
[ doi:10.1107/S1600536812041256 ]

Tris[(6S)-6-hydroxy-4-epi-shikimic acid] monohydrate: an enantiomerically pure hydroxylated shikimic acid derived from methyl shikimate

A. G. Griesbeck, C. Miara and J.-M. Neudörfl


Key indicators

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.977 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.51 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0082 Ang PLAT417_ALERT_2_C Short Inter D-H..H-D H3 .. H4A .. 2.14 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H3B .. H5A .. 2.14 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C7 H10 O6 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 18
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 27.00 From the CIF: _reflns_number_total 2786 Count of symmetry unique reflns 2854 Completeness (_total/calc) 97.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 15 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 17 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 C7 H10 O6 PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C3A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C3B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C4A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C4B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6B (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 47
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 0 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 6 ALERT type 3 Indicator that the structure quality may be low 17 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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