<i>N</i>-(4-Methoxyphenyl)-<i>tert</i>-butanesulfinamide
Datta, Mrityunjoy; Buglass, Alan J.; Elsegood, Mark R. J.; Acta Crystallographica Section E 65 (2009) o2823–; doi:10.1107/S1600536809042548

data_2224107
_publ_section_title
;
 <i>N</i>-(4-Methoxyphenyl)-<i>tert</i>-butanesulfinamide
;
_journal_coeditor_code           ZS2015
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2823
_journal_paper_doi               10.1107/S1600536809042548
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H17 N O2 S'
_chemical_formula_moiety         'C11 H17 N O2 S'
_chemical_formula_sum            'C11 H17 N O2 S'
_chemical_formula_weight         227.32
_chemical_melting_point          384
_chemical_name_systematic
;
<i>N</i>-(4-Methoxyphenyl)-<i>tert</i>-butanesulfinamide
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6157(11)
_cell_length_b                   9.1034(5)
_cell_length_c                   13.3808(7)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.47
_cell_volume                     2389.4(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2006)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and local programs'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD-detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26681
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.376
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97>/i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0614P)^2^+0.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3027
_reflns_number_total             3659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2015.cif
_cod_data_source_block           I
_cod_database_code               2224107
_cod_database_fobs_code          2224107