Crystal structure and theoretical study of <i>N</i>,<i>N</i>-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[<i>d</i>]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.
Aydın, Abdullah; Soyer, Zeynep; Akkurt, Mehmet; Büyükgüngör, Orhan; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 757–760; doi:10.1107/S2056989018005984

data_2311568
_publ_section_title
;
 Crystal structure and theoretical study of
 <i>N</i>,<i>N</i>-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[<i>d</i>]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.
;
_journal_coeditor_code           WM5440
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              757
_journal_page_last               760
_journal_paper_doi               10.1107/S2056989018005984
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C24 H19 Cl2 N3 O4'
_chemical_formula_moiety         'C24 H19 Cl2 N3 O4'
_chemical_formula_sum            'C24 H19 Cl2 N3 O4'
_chemical_formula_weight         484.32
_chemical_name_systematic
<i>N</i>,<i>N</i>-Bis[(5-chloro-2-oxo-2,3-dihydrobenzo[<i>d</i>]oxazol-3-yl)methyl]-2-phenylethanamine
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
_cell_angle_alpha                97.255(5)
_cell_angle_beta                 90.274(5)
_cell_angle_gamma                114.784(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4028(5)
_cell_length_b                   7.4432(5)
_cell_length_c                   22.4616(15)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.83
_cell_volume                     1112.36(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15409
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(XRED-32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2261
_reflns_number_total             4604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5440sup1.cif
_cod_data_source_block           I
_cod_database_code               2311568