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Acta Cryst. (2011). E67, o1462-o1463  [ doi:10.1107/S1600536811018009 ]

(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanol: a possible metabolite of the synthetic musk fragrance AHTN

R. Faust, D. Nauroozi, C. Bruhn, B. Koch, P. Kuhlich, C. Piechotta and I. Nehls

Online 20 May 2011

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Alert level A
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C41
Author Response: This is a result of a split position of C42 which leads in this case to a split position of the neighboring atoms. These two positions unfortunately are not resolvable for C41 and lead to an unusually high Ueq. 
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C58
Author Response: This is a result of a split position of C42 which leads in this case to a split position of the neighboring atoms. These two positions unfortunately are not resolvable for C41 and lead to an unusually high Ueq. 
PLAT707_ALERT_1_A D...A   Calc    2.794(4), Rep    2.817(7), Dev..       5.75 Sigma
              O2   -O1      1.555   1.555                    #        184      
PLAT707_ALERT_1_A D...A   Calc    2.790(4), Rep    2.806(7), Dev..       4.00 Sigma
              O4   -O3      1.555   1.555                    #        184      
PLAT726_ALERT_2_A H...A   Calc     1.98000, Rep     2.04600 Dev...       0.07 Ang. 
              H2   -O1      1.555   1.555                    #        184      
PLAT728_ALERT_1_A D-H..A  Calc      168.00, Rep    175.0(6) Dev...       7.00 Deg. 
              O1   -H1   -O4      1.555   1.555   1.555      #        352      
PLAT728_ALERT_1_A D-H..A  Calc      162.00, Rep    154.4(6) Dev...       7.60 Deg. 
              O2   -H2   -O1      1.555   1.555   1.555      #        352      
PLAT728_ALERT_1_A D-H..A  Calc      174.00, Rep    177.6(6) Dev...       3.60 Deg. 
              O3   -H3   -O2      1.555   1.555   1.555      #        352      


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.03 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.79 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C24
Author Response: This is a result of a split position of C42 which leads in this case to a split position of the neighboring atoms. These two positions unfortunately are not resolvable for C41 and lead to an unusually high Ueq. 
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C7
Author Response: This is a result of a split position of C42 which leads in this case to a split position of the neighboring atoms. These two positions unfortunately are not resolvable for C41 and lead to an unusually high Ueq. 
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H59B   ..  H67B    ..       1.74 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H8B    ..  H17B    ..       2.07 Ang. 
PLAT707_ALERT_1_B D...A   Calc    2.753(5), Rep    2.740(7), Dev..       2.60 Sigma
              O1   -O4      1.555   1.555                    #        184      
PLAT726_ALERT_2_B H...A   Calc     1.95000, Rep     1.98000 Dev...       0.03 Ang. 
              H4   -O3      1.555   1.555                    #        184      


Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.68      
PLAT213_ALERT_2_C Atom C33             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C41             has ADP max/min Ratio .....       3.90 prola
PLAT213_ALERT_2_C Atom C58             has ADP max/min Ratio .....       3.20 prola
PLAT215_ALERT_3_C Disordered C25A      has ADP max/min Ratio .....       3.20      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.60 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference C24    --  C25     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25A   --  C26     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C41    --  C42     ..       0.17 Ang. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C40     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C57     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C60     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT303_ALERT_2_C Full Occupancy H-Atom  H24    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H41    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H58    with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H7     with # Connections          2      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H25B   ..  H34B    ..       1.81 Ang. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H42B   ..  H50B    ..       1.87 Ang. 
PLAT707_ALERT_1_C D...A   Calc    2.754(5), Rep    2.760(7), Dev..       1.20 Sigma
              O3   -O2      1.555   1.555                    #        184      
PLAT726_ALERT_2_C H...A   Calc     1.93000, Rep     1.91200 Dev...       0.02 Ang. 
              H1   -O4      1.555   1.555                    #        184      
PLAT726_ALERT_2_C H...A   Calc     1.92000, Rep     1.93100 Dev...       0.01 Ang. 
              H3   -O2      1.555   1.555                    #        184      
PLAT758_ALERT_4_C D-H..A  Calc      168.00, Rep    175.0(6) ......  Senseless su   
              O1   -H1   -O4      1.555   1.555   1.555      #        352      
PLAT758_ALERT_4_C D-H..A  Calc      162.00, Rep    154.4(6) ......  Senseless su   
              O2   -H2   -O1      1.555   1.555   1.555      #        352      
PLAT758_ALERT_4_C D-H..A  Calc      174.00, Rep    177.6(6) ......  Senseless su   
              O3   -H3   -O2      1.555   1.555   1.555      #        352      
PLAT758_ALERT_4_C D-H..A  Calc      173.00, Rep    173.6(6) ......  Senseless su   
              O4   -H4   -O3      1.555   1.555   1.555      #        352      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.599         57      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      


Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C17 H26 O1
            Atom count from the _atom_site data:  C17 H25 O1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z   16
           From the CIF: _chemical_formula_sum  C17 H26 O
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        272.00    272.00    0.00
           H        416.00    400.00   16.00
           O         16.00     16.00    0.00
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           25.21
           From the CIF: _reflns_number_total               5436
           Count of symmetry unique reflns         5495
           Completeness (_total/calc)             98.93%
           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
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         16      
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.11      
PLAT128_ALERT_4_G Alternate Setting of Space-group Pna21   .......      Pn21a      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C25     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C42     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for       C42A     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        C59     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C8     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          6 Perc.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C17 H25 O                                                        
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C17 H25 O                                                        
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         25      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          54 Perc.
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?


   8 ALERT level A = Most likely a serious problem - resolve or explain
   8 ALERT level B = A potentially serious problem, consider carefully
  40 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

  14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  39 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   0 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 high number of authors is a result of a cooperation between our group in Kassel and the BAM - Federal Institute for Materials Research and Testing in Berlin. The racemic starting material was provided by the Berlin group, the final synthesis and growing of the single crystals of the title compound was done by Faust, Koch and Nauroozi. Diffraction experiments and calculation of the structure was done by Bruhn. 

   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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