2-[(5,7-Dibromoquinolin-8-yl)oxy]-<i>N</i>-(2-methoxyphenyl)acetamide
Wen, Yong-Hong; Qin, Hong-Qing; Wen, Hui-Ling; Acta Crystallographica Section E 66 (2010) o3294–; doi:10.1107/S1600536810048312

data_2228390
_publ_section_title
;
 2-[(5,7-Dibromoquinolin-8-yl)oxy]-<i>N</i>-(2-methoxyphenyl)acetamide
;
_journal_coeditor_code           HG2753
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3294
_journal_paper_doi               10.1107/S1600536810048312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H14 Br2 N2 O3'
_chemical_formula_moiety         'C18 H14 Br2 N2 O3'
_chemical_formula_sum            'C18 H14 Br2 N2 O3'
_chemical_formula_weight         466.13
_chemical_name_systematic
;
2-[(5,7-Dibromoquinolin-8-yl)oxy]-<i>N</i>-(2-methoxyphenyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7570(18)
_cell_length_b                   8.7279(17)
_cell_length_c                   22.372(5)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.872
_cell_measurement_theta_min      1.839
_cell_volume                     1693.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12864
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+1.4595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3316
_reflns_number_total             4027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2753.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228390
_cod_database_fobs_code          2228390