<i>N</i>-Éthyl-<i>N</i>-[2-(3-phénylisoxazol-5-ylméthylamino)phényl]benzylacétamide
Essassi, E. M.; Tene Ghomsi, J. N.; Ahabchane, N. H.; Pierrot, M.; Acta Crystallographica Section E 58 (2002) o1304–o1305; doi:10.1107/S1600536802019426

data_2201481
_publ_section_title
<i>N</i>-\'Ethyl-<i>N</i>-[2-(3-ph\'enylisoxazol-5-ylm\'ethylamino)ph\'enyl]benzylac\'etamide
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1304
_journal_page_last               o1305
_journal_paper_doi               10.1107/S1600536802019426
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H27 N3 O2'
_chemical_formula_moiety         'C27 H27 N3 O2'
_chemical_formula_sum            'C27 H27 N3 O2'
_chemical_formula_weight         425.52
_chemical_name_systematic
N-\'Ethyl-N-[2-(3-ph\'enylisoxazol-5-ylm\'ethylamino)ph\'enyl]benzylac\'etamide
_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
_cell_angle_alpha                91.560(10)
_cell_angle_beta                 109.220(10)
_cell_angle_gamma                109.370(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8250(10)
_cell_length_b                   10.9990(10)
_cell_length_c                   12.0950(10)
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.88
_cell_volume                     1150.6(2)
_computing_cell_refinement       DENZO--SMN
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO--SMN (Otwinowski & Minor, 1997) and maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7208
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0673P)^2^+0.3922P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3234
_reflns_number_total             4048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6040.cif
_cod_data_source_block           I
_cod_database_code               2201481