<i>N</i>-[(<i>R</i>)-(6-Bromo-2-methoxyquinolin-3-yl)(phenyl)methyl]-<i>N</i>-[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]-2-(piperazin-1-yl)acetamide
Yuan, Lei; Wang, Rui; Li, Chang-Yi; Wang, Zhi-Qiang; Sun, Tie-Min; Acta Crystallographica Section E 67 (2011) o2921–; doi:10.1107/S1600536811040955

data_2232507
_publ_section_title
;
 <i>N</i>-[(<i>R</i>)-(6-Bromo-2-methoxyquinolin-3-yl)(phenyl)methyl]-<i>N</i>-[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]-2-(piperazin-1-yl)acetamide
;
_journal_coeditor_code           XU5339
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2921
_journal_paper_doi               10.1107/S1600536811040955
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H35 Br N4 O3'
_chemical_formula_moiety         'C32 H35 Br N4 O3'
_chemical_formula_sum            'C32 H35 Br N4 O3'
_chemical_formula_weight         603.55
_chemical_name_systematic
;
<i>N</i>-[(<i>R</i>)-(6-Bromo-2-methoxyquinolin-3-
yl)(phenyl)methyl]-<i>N</i>-[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]-
2-(piperazin-1-yl)acetamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9738(9)
_cell_length_b                   10.9397(10)
_cell_length_c                   27.910(3)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.99
_cell_volume                     3045.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18937
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 2585 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                4518
_reflns_number_total             5999
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5339.cif
_cod_data_source_block           I
_cod_database_code               2232507
_cod_database_fobs_code          2232507