<i>N</i>,<i>N</i>'-(Propane-1,3-diyl)bis(2-aminobenzamide)
Sreedasyam, Jagannatha Swamy; Sunkari, Jyothi; Kundha, Shashank; Gundapaneni, Raghava Rao; Acta Crystallographica Section E 69 (2013) o673–; doi:10.1107/S160053681300888X

data_2237996
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)bis(2-aminobenzamide)
;
_journal_coeditor_code           RK2394
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o673
_journal_paper_doi               10.1107/S160053681300888X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H20 N4 O2'
_chemical_formula_moiety         'C17 H20 N4 O2'
_chemical_formula_sum            'C17 H20 N4 O2'
_chemical_formula_weight         312.37
_chemical_melting_point          341
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-(Propane-1,3-diyl)bis(2-aminobenzamide)
;
_space_group_IT_number           2
_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           SHELXL97
_cell_angle_alpha                95.258(2)
_cell_angle_beta                 95.263(2)
_cell_angle_gamma                98.888(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6590(7)
_cell_length_b                   9.8279(12)
_cell_length_c                   14.6732(18)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      1.40
_cell_volume                     798.21(17)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6168
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2539
_reflns_number_total             3048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2394.cif
_cod_data_source_block           I
_cod_database_code               2237996
_cod_database_fobs_code          2237996