Crystal structure of 4-methyl-<i>N</i>-propylbenzenesulfonamide
Stenfors, Brock A.; Collins, Rachel C.; Duran, Jonah R. J.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.; Acta Crystallographica Section E 76 (2020) 1070–1074; doi:10.1107/S2056989020007756

data_2243438
_publ_section_title
;
 Crystal structure of 4-methyl-<i>N</i>-propylbenzenesulfonamide
;
_journal_coeditor_code           WM5567
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1070
_journal_page_last               1074
_journal_paper_doi               10.1107/S2056989020007756
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C10 H15 N O2 S'
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29
_chemical_name_systematic
;
4-Methyl-<i>N</i>-propylbenzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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                 115.1347(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9353(9)
_cell_length_b                   10.3526(6)
_cell_length_c                   14.8486(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.431
_cell_measurement_theta_min      2.421
_cell_volume                     2217.7(2)
_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)
;
_computing_publication_material
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.421
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.392
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2140 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.443(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0503P)^2^+0.9882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4422
_reflns_number_total             4554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5567sup1.cif
_cod_data_source_block           I
_cod_database_code               2243438
_cod_database_fobs_code          2243438
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2.014