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Acta Cryst. (2005). E61, o2312-o2314  [ doi:10.1107/S1600536805020118 ]

Cholesteryl isobutylcarbonate

Y. J. Park, J. Bae and M. S. Lah

Online 30 June 2005

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT213_ALERT_2_A Atom C30X    has ADP max/min Ratio .............       5.30 prolat
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.87 Ratio
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large. 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.42 Ratio
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large. 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.28 Ratio
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large. 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large. 
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for       C25A
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 

Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       2.33 Sigma 
PLAT213_ALERT_2_B Atom C22Y    has ADP max/min Ratio .............       5.00 oblate
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        O1X
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C30X
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm    
PLAT213_ALERT_2_C Atom C30B    has ADP max/min Ratio .............       3.10 prolat
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT213_ALERT_2_C Atom C26Y    has ADP max/min Ratio .............       3.10 prolat
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT213_ALERT_2_C Atom C27A    has ADP max/min Ratio .............       3.20 prolat
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT213_ALERT_2_C Atom C31A    has ADP max/min Ratio .............       3.90 prolat
Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C24Y     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C29X     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C25B
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C28B
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C30B
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C24A
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C29A
Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd. 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.99       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.44       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       


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           27.00
           From the CIF: _reflns_number_total               6790
           Count of symmetry unique reflns         6918
           Completeness (_total/calc)             98.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no


   6 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  20 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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