Crystal structure of <i>N</i>,<i>N</i>-dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J.; Acta Crystallographica Section E 71 (2015) 757–759; doi:10.1107/S2056989015010233

data_2240813
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>-dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
;
_journal_coeditor_code           IS5399
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              757
_journal_page_last               759
_journal_paper_doi               10.1107/S2056989015010233
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H19 N O2 S'
_chemical_formula_moiety         'C12 H19 N O2 S'
_chemical_formula_sum            'C12 H19 N O2 S'
_chemical_formula_weight         241.34
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.572(5)
_cell_angle_beta                 95.498(5)
_cell_angle_gamma                104.645(5)
_cell_formula_units_Z            2
_cell_length_a                   5.3642(3)
_cell_length_b                   10.3773(6)
_cell_length_c                   12.1784(7)
_cell_measurement_reflns_used    3570
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      5.2360
_cell_volume                     639.98(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5846
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         72.94
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>;  Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0758P)^2^+0.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2360
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5399sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        639.98(6)
_cod_database_code               2240813
_cod_database_fobs_code          2240813