(<i>Z</i>)-1-Benzoyl-4-<i>tert</i>-butyl-1-methylcyclohexane and (<i>Z</i>)-4-<i>tert</i>-Butyl-1-methyl-1-thiobenzoylcyclohexane
Fu, Tai Y.; Leibovitch, Mordechai; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 53 (1997) 1255–1256; doi:10.1107/S0108270197005283

data_2006479
_publ_section_title
;
 (<i>Z</i>)-1-Benzoyl-4-<i>tert</i>-butyl-1-methylcyclohexane and
 (<i>Z</i>)-4-<i>tert</i>-Butyl-1-methyl-1-thiobenzoylcyclohexane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1255
_journal_page_last               1256
_journal_paper_doi               10.1107/S0108270197005283
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C18 H26 S '
_chemical_formula_sum            'C18 H26 S'
_chemical_formula_weight         274.46
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8530(10)
_cell_length_b                   32.252(3)
_cell_length_c                   7.9450(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      42.3
_cell_volume                     3293.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3492
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.68
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       2.2e-6(1)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.36
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.00005(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1189
_reflns_number_observed          2327
_reflns_number_total             3492
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1298.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C18 H26 S '
_cod_database_code               2006479