6-Bromo-<i>N</i>-(6-bromopyridin-2-yl)-<i>N</i>-[4-(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)phenyl]pyridin-2-amine
Mitchell, Lauren A.; Holliday, Bradley J.; Acta Crystallographica Section E 70 (2014) o797–; doi:10.1107/S1600536814013191

data_2239717
_publ_section_title
;
 6-Bromo-<i>N</i>-(6-bromopyridin-2-yl)-<i>N</i>-[4-(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)phenyl]pyridin-2-amine
;
_journal_coeditor_code           LH5709
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o797
_journal_paper_doi               10.1107/S1600536814013191
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H15 Br2 N3 O2 S'
_chemical_formula_moiety         'C22 H15 Br2 N3 O2 S'
_chemical_formula_sum            'C22 H15 Br2 N3 O2 S'
_chemical_formula_weight         545.25
_chemical_name_systematic
6-Bromo-<i>N</i>-(6-bromopyridin-2-yl)-<i>N</i>-[4-(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)phenyl]pyridin-2-amine
_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           SHELXL-97
_cell_angle_alpha                75.807(18)
_cell_angle_beta                 87.67(3)
_cell_angle_gamma                89.62(2)
_cell_formula_units_Z            2
_cell_length_a                   4.483(4)
_cell_length_b                   12.151(9)
_cell_length_c                   18.958(13)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6491
_cell_measurement_theta_min      1.7287
_cell_volume                     1000.3(14)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_molecular_graphics
'<i>ORTEP-3 for Windows</i>  (Farrugia, 2012) and <i>POV-RAY</i> (Cason, 2004)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 2012)'
_computing_structure_solution    '<i>SIR97</i> (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
Rigaku Saturn724+
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 2001)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2220
_exptl_crystal_size_mid          0.0330
_exptl_crystal_size_min          0.0270
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.827
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2732
_reflns_number_total             3521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5709sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1000.3(13)
_cod_database_code               2239717
_cod_database_fobs_code          2239717