<i>N</i>,<i>N</i>-Diethyl-2-(4-methylbenzenesulfonamido)benzamide
Altamura, Maria; Fedi, Valentina; Nannicini, Rossano; Paoli, Paola; Rossi, Patrizia; Acta Crystallographica Section E 68 (2012) o3144–o3145; doi:10.1107/S160053681204264X

data_2236425
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-2-(4-methylbenzenesulfonamido)benzamide
;
_journal_coeditor_code           LD2075
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3144
_journal_page_last               o3145
_journal_paper_doi               10.1107/S160053681204264X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C18 H22 N2 O3 S'
_chemical_formula_sum            'C18 H22 N2 O3 S'
_chemical_formula_weight         346.43
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethyl-2-(4-methylbenzenesulfonamido)benzamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                108.426(7)
_cell_angle_beta                 97.357(6)
_cell_angle_gamma                100.245(6)
_cell_formula_units_Z            4
_cell_length_a                   9.4674(6)
_cell_length_b                   12.2882(9)
_cell_length_c                   16.0569(12)
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6303
_cell_measurement_theta_min      4.0854
_cell_volume                     1709.7(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and PARST
(Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>ABSPACK</i> in <i>CrysAlis RED</i>; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4728
_reflns_number_total             7512
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ld2075.cif
_cod_data_source_block           I
_cod_database_code               2236425
_cod_database_fobs_code          2236425