3-[2-(6-Bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-3-yl)ethyl]-1,3-oxazolidin-2-one
Ouzidan, Younes; Jasinski, Jerry P.; Butcher, Raymond J.; Golen, James A.; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o1095–; doi:10.1107/S1600536811012669

data_2229985
_publ_section_title
;
 3-[2-(6-Bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-3-yl)ethyl]-1,3-oxazolidin-2-one
;
_journal_coeditor_code           GK2362
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1095
_journal_paper_doi               10.1107/S1600536811012669
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 Br N4 O2'
_chemical_formula_moiety         'C17 H15 Br N4 O2'
_chemical_formula_sum            'C17 H15 Br N4 O2'
_chemical_formula_weight         387.24
_chemical_name_systematic
;
3-[2-(6-Bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-
3-yl)ethyl]-1,3-oxazolidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.685(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3553(6)
_cell_length_b                   11.5915(5)
_cell_length_c                   12.2542(8)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      3.511
_cell_volume                     1594.46(15)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XcaliburE Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.349
_refine_ls_extinction_coef       0.0047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0373P)^2^+0.4211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2839
_reflns_number_total             3791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229985
_cod_database_fobs_code          2229985