[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3260-o3261
[ doi:10.1107/S1600536812043590 ]

(25R)-16[beta]-Acetoxy-3[beta]-bromo-23',26-epoxy-23',25-dimethyl-5[alpha]-cholest-23,23'-en-6-one dichloromethane monosolvate

S. Rincón, R. Yépez, M. E. Ochoa, Y. López, R. Santillan and N. Farfán


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.1 Ratio PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 14
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.1 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C25 -- C26 .. 5.9 su PLAT234_ALERT_4_C Large Hirshfeld Difference O26 -- C26 .. 0.18 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C32 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0076 Ang PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O26 . 3.08 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.182 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 11 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 3
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 28.70 From the CIF: _reflns_number_total 7934 Count of symmetry unique reflns 4548 Completeness (_total/calc) 174.45% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3386 Fraction of Friedel pairs measured 0.745 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C23B PLAT432_ALERT_2_G Short Inter X...Y Contact Cl1 .. C32 .. 2.89 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact Cl2 .. C27 .. 2.96 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact O6 .. C32 .. 3.00 Ang. PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1 .. Cl2 . 3.07 Ang. PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (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 C14 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C16 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C20 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C25 (Verify) R PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 33
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 21 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 16 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: The compounds were prepared and characterized by the Chem. Eng. Rebeca Y\'epez, and M.Sc. M. Eugenia Ochoa working under the supervision of Dr. Susana Rinc\'on and Dr. Rosa Santillan in the laboratory of the latter during a research stay of Dr. Susana Rinc\'on in Cinvestav.X-ray diffraction measurement and analysis were done by Dr. Yliana L\'opez, in particular, useful suggestions were given by Professor Norberto Farf\'an for analysis. Thus, the author thinks suggestions for steroids design, characterization and synthetic approach were given by all of co-authors who have made significant scientific contributions to this work.

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

Copyright © International Union of Crystallography
IUCr Webmaster