erythro-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene
Corfield, Peter W. R.; IUCrData 9 (2024) x240189–; doi:10.1107/S2414314624001895

data_1571168
_publ_section_title
;
 erythro-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene
;
_journal_coeditor_code           WM4209
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240189
_journal_paper_doi               10.1107/S2414314624001895
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C16 H17 Br O2 S'
_chemical_formula_moiety         'C16 H17 Br O2 S'
_chemical_formula_sum            'C16 H17 Br O2 S'
_chemical_formula_weight         353.26
_chemical_melting_point          385
_chemical_name_systematic
;
<i>erythro</i>-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90.00
_cell_angle_beta                 102.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1051(13)
_cell_length_b                   10.665(2)
_cell_length_c                   16.688(3)
_cell_measurement_reflns_used    7
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      43.1
_cell_measurement_theta_min      22.1
_cell_volume                     1584.1(5)
_computing_cell_refinement
;
Local Programs (Corfield & Gainsford, 1972)
;
_computing_data_collection
;
Local Programs (Corfield & Gainsford, 1972)
;
_computing_data_reduction
;
Data reduction followed procedures in Corfield <i>et al.</i> (1973)
with <i>p</i> = 0.06
;
_computing_molecular_graphics
;
ORTEP-III (Burnett & Johnson, 1996);  ORTEP-3 for Windows
(Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
Local Programs (Corfield & Gainsford, 1972)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Picker 4-circle diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1821
_diffrn_reflns_theta_full        50.78
_diffrn_reflns_theta_max         50.78
_diffrn_reflns_theta_min         4.954
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_decay_%        7(4)
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.754
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Four-dimensional tensor analysis (Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1373
_reflns_number_total             1678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm4209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571168
_shelx_estimated_absorpt_t_min   0.20
_shelx_estimated_absorpt_t_max   0.80
_shelx_hkl_checksum              76413
_shelx_res_checksum              74465