<i>N</i>-[(6-Bromo-2-methoxy-3-quinolyl)phenylmethyl]-2-morpholino-<i>N</i>-(1-phenylethyl)acetamide
Cai, Zhi-Qiang; Xiong, Gang; Li, Shan-Rong; Liu, Jian-Bo; Sun, Tie-Min; Acta Crystallographica Section E 65 (2009) o1901–; doi:10.1107/S1600536809027020

data_2222922
_publ_section_title
<i>N</i>-[(6-Bromo-2-methoxy-3-quinolyl)phenylmethyl]-2-morpholino-<i>N</i>-(1-phenylethyl)acetamide
_journal_coeditor_code           XU2541
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1901
_journal_paper_doi               10.1107/S1600536809027020
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H32 Br N3 O3'
_chemical_formula_moiety         'C31 H32 Br N3 O3'
_chemical_formula_sum            'C31 H32 Br N3 O3'
_chemical_formula_weight         574.50
_chemical_name_systematic
;
<i>N</i>-[(6-Bromo-2-methoxy-3-quinolyl)phenylmethyl]-2-morpholino-
<i>N</i>-(1-phenylethyl)acetamide
;
_space_group_IT_number           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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.544(2)
_cell_angle_beta                 100.562(3)
_cell_angle_gamma                104.618(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8696(14)
_cell_length_b                   9.4558(16)
_cell_length_c                   9.8018(17)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.12
_cell_volume                     692.6(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4628
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.465
_refine_ls_abs_structure_details 'Flack (1983), 1149 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1743P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                2917
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2541.cif
_cod_data_source_block           I
_cod_database_code               2222922
_cod_database_fobs_code          2222922