<i>N</i>,<i>N</i>-Dicyclohexyl-2-(5,7-dibromoquinolin-8-yloxy)acetamide
Liu, Jian-Fei; Tang, Xiao-Fang; Wen, Yong-Hong; Acta Crystallographica Section E 63 (2007) o4458–o4458; doi:10.1107/S1600536807052117

data_2215983
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexyl-2-(5,7-dibromoquinolin-8-yloxy)acetamide
;
_journal_coeditor_code           HG2315
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4458
_journal_page_last               o4458
_journal_paper_doi               10.1107/S1600536807052117
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H28 Br2 N2 O2'
_chemical_formula_moiety         'C23 H28 Br2 N2 O2'
_chemical_formula_sum            'C23 H28 Br2 N2 O2'
_chemical_formula_weight         524.29
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dicyclohexyl-2-(5,7-dibromoquinolin-8-yloxy)acetamide
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.064(3)
_cell_angle_beta                 86.885(4)
_cell_angle_gamma                81.366(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9579(19)
_cell_length_b                   10.811(2)
_cell_length_c                   11.294(2)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.30
_cell_volume                     1143.6(4)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6611
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.5662
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0464P)^2^+0.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3053
_reflns_number_total             4612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2315.cif
_cod_data_source_block           I
_cod_database_code               2215983
_cod_database_fobs_code          2215983