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Acta Cryst. (2012). E68, o93  [ doi:10.1107/S1600536811052664 ]

2,4-Di-tert-butyl-6-[(R/S)-1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenyl [(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate

C. Wang and J. Wu

Online 10 December 2011


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checkCIF/PLATON results

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Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 86 PerFi
Author Response: Since two molecules in one unsymmetrical unit are diastereomers, symmetry was rejected.
PLAT213_ALERT_2_B Atom C21             has ADP max/min Ratio .....        4.3 prola
Author Response: Duo to disorder of tert-butyl groups
PLAT213_ALERT_2_B Atom C25A            has ADP max/min Ratio .....        4.2 prola
Author Response: Duo to disorder of tert-butyl groups
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.4 Ratio
Author Response: Duo to disorder of tert-butyl groups
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.4 Ratio
Author Response: Duo to disorder of tert-butyl groups
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C18     
Author Response: Duo to disorder of tert-butyl groups
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C22     
Author Response: Duo to disorder of tert-butyl groups
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C18A     
Author Response: Duo to disorder of tert-butyl groups
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C22A     
Author Response: Duo to disorder of tert-butyl groups

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.53 PLAT213_ALERT_2_C Atom C23 has ADP max/min Ratio ..... 3.4 prola
Author Response: Duo to disorder of tert-butyl groups
PLAT213_ALERT_2_C Atom C25             has ADP max/min Ratio .....        3.3 prola
Author Response: Duo to disorder of tert-butyl groups
PLAT213_ALERT_2_C Atom C23A            has ADP max/min Ratio .....        3.2 prola
Author Response: Duo to disorder of tert-butyl groups
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        6.7 Ratio
Author Response: Duo to disorder of tert-butyl groups
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        6.0 Ratio
Author Response: Duo to disorder of tert-butyl groups
PLAT234_ALERT_4_C Large Hirshfeld Difference C22    --  C25     ..       0.16 Ang. 
Author Response: Duo to disorder of tert-butyl groups
PLAT234_ALERT_4_C Large Hirshfeld Difference C18A   --  C19A    ..       0.21 Ang. 
Author Response: Duo to disorder of tert-butyl groups
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C36A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
Author Response: Duo to disorder of tert-butyl groups
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C14A     
Author Response: Duo to disorder of tert-butyl groups
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0087 Ang  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22    -   C25    ...       1.37 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C18A   -   C19A   ...       1.38 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C18A   -   C21A   ...       1.41 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22A   -   C23A   ...       1.41 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22A   -   C25A   ...       1.39 Ang. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H19E   ..  H20B    ..       1.89 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1A    ..  H7A     ..       1.98 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1AA   ..  H7AA    ..       1.93 Ang. 
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         41 A   3 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         31      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         51      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         69 Perc.

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 26.11 From the CIF: _reflns_number_total 13182 Count of symmetry unique reflns 8214 Completeness (_total/calc) 160.48% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4968 Fraction of Friedel pairs measured 0.605 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 7 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 8 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 PLAT343_ALERT_2_G Check sp3 Angle Range in Main Residue for .. C18A PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 5 PLAT791_ALERT_4_G Note: The Model has Chirality at C7 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C7A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C32 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C32A (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C35 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C35A (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 53
0 ALERT level A = Most likely a serious problem - resolve or explain 9 ALERT level B = A potentially serious problem, consider carefully 25 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 28 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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