[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3222-o3223
[ doi:10.1107/S1600536812043784 ]

Redetermination and absolute configuration of (+)-7-epiclusianone

O. E. Christian, F. R. Fronczek, K. Ky, S. Pradhan, A. Manandhar and C. Richmond


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT772_ALERT_2_B Suspect O-H Bond in CIF: O4 -- H2O .. 1.48 Ang.
Alert level C PLAT355_ALERT_3_C Long O-H Bond (0.82A) O2 - H2O ... 1.01 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 43 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 6
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 69.02 From the CIF: _reflns_number_total 5171 Count of symmetry unique reflns 3051 Completeness (_total/calc) 169.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2120 Fraction of Friedel pairs measured 0.695 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C22 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C28 PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (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 C7 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 31
0 ALERT level A = Most likely a serious problem - resolve or explain 1 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 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response:
 Khoa Ky:
 Mr. Ky was a graduate student in the department at McNeese and as a part of his
 dissertation research he isolated and grew the crystals of 7-epiclusianone.

 Cecilia Richmond:
 Ms. Richmond is the Louisiana Environmental Research Center's (LERC) Nursery
 manager and assisted with plant collection and positive taxonomic ID of the
 plant species.

 Shreedu Pradhan:
 Ms. Pradhan is an undergraduate student in the department of chemistry did the
 preliminary collection, extraction and metabolites profiling of Hypericum
 hypericoides.  She also isolated additional quantities of 7-epiclusianone for
 this project.

 Anjela Manandhar:
 Ms. Manandhar is an undergraduate student in the department of chemistry and
 worked alongside Ms. Pradhan in the isolation of 7-epiclusianone.

 Omar Christian is the research director for the group including Ky, Pradhan,
 and Manandhar, and did much of the writing of the manuscript.

 Frank Fronczek did the X-ray work and assisted with manuscript preparation.


1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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