Trifluoroacetylation and ionic hydrogenation of [2-(3-alkoxythienyl)]di(1-adamantyl)methanols †
Lomas, John S.; Vauthier, Edouard; Vaissermann, Jacqueline; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1399–; doi:10.1039/b002186p

data_7213323
_publ_contact_author
;
'John S. Lomas
Institut de Topologie et de Dynamique des Systemes
Universite de Paris 7, associe au CNRS, 
1 rue Guy de la Brosse, 75005 Paris, France'
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_publ_section_title
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 Trifluoroacetylation and ionic hydrogenation of
 [2-(3-alkoxythienyl)]di(1-adamantyl)methanols&#x200A;&#x2020;
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1399
_journal_paper_doi               10.1039/b002186p
_journal_year                    2000
_chemical_compound_source
;
laboratory synthesis, crystallized from hexane
;
_chemical_formula_moiety         ' C26 H36 S1 O2 '
_chemical_formula_sum            'C26 H36 O2 S'
_chemical_formula_weight         412.63
_chemical_melting_point          440.15
_chemical_name_systematic
;
anti-[2-(3-methoxythienyl)]di(1-adamantyl)methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             99-03-12
_audit_creation_method           CRYSTALS
_cell_angle_alpha                70.85(2)
_cell_angle_beta                 86.12(3)
_cell_angle_gamma                79.57(3)
_cell_formula_units_Z            2
_cell_length_a                   6.804(3)
_cell_length_b                   11.122(2)
_cell_length_c                   15.139(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      14.9
_cell_volume                     1064.3(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6690
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        4.39
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             448.31
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0703
_refine_ls_hydrogen_treatment
;
 one overall isotropic thermal parameter refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4203
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.852176
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0525
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          4203
_reflns_number_total             6203
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b002186psup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '295K' was changed
to '295' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' value '167 C' was changed to
'440.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic ' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C26 H36 S1 O2 '
_cod_database_code               7213323