[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1789-o1790
[ doi:10.1107/S1600536813030304 ]

13-(N,N-Di­methyl­amino)­micheliolide 0.08-hydrate

S. Bommagani, N. R. Penthala, V. Janganati, S. Parkin and P. A. Crooks


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. Please Check PLAT722_ALERT_1_C Angle Calc 108.00, Rep 106.90 Dev... 1.10 Deg. H13C -C13' -H13D 1.555 1.555 1.555 # 110 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 4
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 3 Why ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 19 Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT773_ALERT_2_G Check long C-C Bond in CIF: C13' -- C16' . 1.92 Ang. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 114 N1' -C16' -C13' 1.555 1.555 1.555 42.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 131 O1W -C17' -H17F 1.555 1.555 1.555 38.10 Deg. PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) R PLAT791_ALERT_4_G The Model has Chirality at C5 (Verify) S PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G The Model has Chirality at C7 (Verify) S PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 41 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 1 Why ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 16 ALERT level G = General information/check it is not something unexpected 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 5 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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