<i>N</i>-(12-Amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide
Mague, Joel T.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; El-Sherbeny, Magda A.; Acta Crystallographica Section E 70 (2014) o248–o249; doi:10.1107/S1600536814002189

data_2239466
_publ_section_title
;
 <i>N</i>-(12-Amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide
;
_journal_coeditor_code           TK5292
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o248
_journal_page_last               o249
_journal_paper_doi               10.1107/S1600536814002189
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H22 N2 O2 S'
_chemical_formula_moiety         'C23 H22 N2 O2 S'
_chemical_formula_sum            'C23 H22 N2 O2 S'
_chemical_formula_weight         390.49
_chemical_name_systematic
;
<i>N</i>-(12-Amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-\
methylbenzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9362(2)
_cell_length_b                   6.8766(2)
_cell_length_c                   15.5039(4)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.8216
_cell_measurement_theta_min      2.8510
_cell_volume                     952.38(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16018
_diffrn_reflns_theta_full        69.820
_diffrn_reflns_theta_max         69.828
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983), 1582 Friedel pairs'
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0302P)^2^+0.1321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3255
_reflns_number_total             3531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5292sup1.cf
_cod_data_source_block           I
_cod_database_code               2239466
_cod_database_fobs_code          2239466