(<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_2006478
_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 O'
_chemical_formula_sum            'C18 H26 O'
_chemical_formula_weight         258.40
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.120(4)
_cell_length_b                   13.075(4)
_cell_length_c                   6.149(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      12.7
_cell_volume                     1617.6(12)
_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
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_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_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.64
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        29
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       2.7e-6(6)
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/esd_max         0.0006
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.00063(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1104
_reflns_number_observed          1052
_reflns_number_total             1814
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1298.cif
_cod_data_source_block           I
_cod_original_cell_volume        1618.0(10)
_cod_database_code               2006478