Crystal structure of <i>N</i>,<i>N</i>-diisopropyl-4-methylbenzenesulfonamide
Stenfors, Brock A.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.; Acta Crystallographica Section E 76 (2020) 1018–1021; doi:10.1107/S2056989020007185

data_2243428
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>-diisopropyl-4-methylbenzenesulfonamide
;
_journal_coeditor_code           PK2628
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1018
_journal_page_last               1021
_journal_paper_doi               10.1107/S2056989020007185
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H21 N O2 S'
_chemical_formula_moiety         'C13 H21 N O2 S'
_chemical_formula_sum            'C13 H21 N O2 S'
_chemical_formula_weight         255.37
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diisopropyl-4-methylbenzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1513(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.87828(18)
_cell_length_b                   6.88418(10)
_cell_length_c                   16.2080(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.095
_cell_measurement_theta_min      3.612
_cell_volume                     1365.44(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT  (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015) and
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      172.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.088
_diffrn_reflns_theta_min         3.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2083 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0814P)^2^+0.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4746
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2628sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1365.43(3)
_cod_database_code               2243428
_cod_database_fobs_code          2243428
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.765
_shelxl_version_number           2.014