2-(5-Bromothiophen-2-yl)-5-[5-(10-ethylphenothiazin-3-yl)thiophen-2-yl]-1,3,4-oxadiazole
Pan, Yu-Zhen; Wang, You-Gui; Liu, Jian-Hui; Sun, Li-Cheng; Acta Crystallographica Section E 68 (2012) o1383–o1384; doi:10.1107/S160053681201361X

data_2234865
_publ_section_title
;
 2-(5-Bromothiophen-2-yl)-5-[5-(10-ethylphenothiazin-3-yl)thiophen-2-yl]-1,3,4-oxadiazole
;
_journal_coeditor_code           YK2050
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1383
_journal_page_last               o1384
_journal_paper_doi               10.1107/S160053681201361X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H16 Br N3 O S3'
_chemical_formula_moiety         'C24 H16 Br N3 O S3'
_chemical_formula_sum            'C24 H16 Br N3 O S3'
_chemical_formula_weight         538.49
_chemical_name_systematic
;
2-(5-Bromothiophen-2-yl)-5-[5-(10-ethylphenothiazin-3-yl)thiophen-2-yl]-
1,3,4-oxadiazole
;
_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                89.315(4)
_cell_angle_beta                 89.170(4)
_cell_angle_gamma                64.891(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4300(5)
_cell_length_b                   7.6019(5)
_cell_length_c                   22.1933(14)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.75
_cell_volume                     1134.93(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2004) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11444
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0813P)^2^+0.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3138
_reflns_number_total             3972
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2050.cif
_cod_data_source_block           I
_cod_database_code               2234865
_cod_database_fobs_code          2234865