<i>N</i>-Hexyl-<i>N</i>-phenyl-5-ethylthioindole-2-carboxamide
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Caubère, C.; Caubère, P.; Acta Crystallographica Section C 52 (1996) 197–199; doi:10.1107/S0108270195007414

data_2004363
_publ_section_title
;
 <i>N</i>-Hexyl-<i>N</i>-phenyl-5-ethylthioindole-2-carboxamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               199
_journal_paper_doi               10.1107/S0108270195007414
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C23 H28 N2 O1 S'
_chemical_formula_sum            'C23 H28 N2 O S'
_chemical_formula_weight         380.55
_chemical_name_systematic
;
N-Hexyl-N-phenyl-2-(5-ethylthioindole)carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.980(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.184(2)
_cell_length_b                   9.077(2)
_cell_length_c                   17.750(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.74
_cell_measurement_theta_min      20.27
_cell_volume                     2122.9(7)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
'PARST (Nardelli, 1983) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4087
_diffrn_reflns_reduction_process
;
Standard Lorentz and polarization corrections.
;
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       0.0120(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.258
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.294
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.1110P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2605
_refine_ls_wR_factor_obs         0.1629
_reflns_number_observed          1315
_reflns_number_total             3963
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1000.cif
_cod_data_source_block           4CC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H28 N2 O1 S'
_cod_database_code               2004363