4-Methylcyclohexyl <i>p</i>-toluenesulfonate
Paquin, Cyrenus T.; Boerth, Donald W.; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160390–; doi:10.1107/S2414314616003904

data_1542886
_publ_section_title
;
 4-Methylcyclohexyl <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           VM4007
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160390
_journal_paper_doi               10.1107/S2414314616003904
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H20 O3 S'
_chemical_formula_moiety         'C14 H20 O3 S'
_chemical_formula_sum            'C14 H20 O3 S'
_chemical_formula_weight         268.36
_chemical_name_common
;
4-Methylcyclohexyl <i>p</i>-toluenesulfonate
;
_chemical_name_systematic
;
4-Methylcyclohexyl 4-methylbenzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.790(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.390(2)
_cell_length_b                   10.9935(18)
_cell_length_c                   12.5613(19)
_cell_measurement_reflns_used    6338
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.24
_cell_volume                     1439.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS MX'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17339
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         70.529
_diffrn_reflns_theta_min         4.242
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.3146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                1976
_reflns_number_total             2730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4007sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1439.3(4)
_cod_database_code               1542886
_cod_database_fobs_code          1542886
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              19038
_shelx_res_checksum              91155
_shelxl_version_number           2014/6