Crystal structure of <i>N</i>-allyl-4-methylbenzenesulfonamide
Patel, Zeel S.; Stevens, Amanda C.; Bookout, Erin C.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.; Acta Crystallographica Section E 74 (2018) 1126–1129; doi:10.1107/S2056989018010290

data_2242570
_publ_section_title
;
 Crystal structure of <i>N</i>-allyl-4-methylbenzenesulfonamide
;
_journal_coeditor_code           WM5455
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1126
_journal_page_last               1129
_journal_paper_doi               10.1107/S2056989018010290
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H13 N O2 S'
_chemical_formula_moiety         'C10 H13 N O2 S'
_chemical_formula_sum            'C10 H13 N O2 S'
_chemical_formula_weight         211.27
_chemical_name_systematic
;
<i>N</i>-Allyl-4-methylbenzenesulfonamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                85.9415(16)
_cell_angle_beta                 72.9167(16)
_cell_angle_gamma                67.6989(15)
_cell_formula_units_Z            2
_cell_length_a                   7.5538(10)
_cell_length_b                   8.2591(11)
_cell_length_c                   9.7145(13)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.270
_cell_measurement_theta_min      2.196
_cell_volume                     535.42(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6472
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         2.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       chunk
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.204
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0902P)^2^+0.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                1564
_reflns_number_total             1963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5455sup1.cif
_cod_data_source_block           I
_cod_database_code               2242570
_cod_database_fobs_code          2242570
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2.014