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Acta Cryst. (2013). E69, o9-o10
[ doi:10.1107/S1600536812048763 ]

(2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one hemihydrate

E. Jucov, A. Kornienko, M. Masi, A. Evidente and M. Antipin


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.3 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio
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 73.98 From the CIF: _reflns_number_total 10051 Count of symmetry unique reflns 5344 Completeness (_total/calc) 188.08% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4707 Fraction of Friedel pairs measured 0.881 Are heavy atom types Z>Si present no PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.10 PLAT142_ALERT_4_G su on b - Axis Small or Missing ................ 0.00017 Ang. PLAT143_ALERT_4_G su on c - Axis Small or Missing ................ 0.00009 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 16 PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C11A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C11B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C11C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C12A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C12B (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C12C (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13C (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 33 PLAT982_ALERT_1_G The C-f'= 0.003 Deviates from the IT-value 0.018 PLAT982_ALERT_1_G The N-f'= 0.006 Deviates from the IT-value 0.031
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 26 ALERT level G = General information/check it is not something unexpected 4 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 2 ALERT type 3 Indicator that the structure quality may be low 21 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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