2-(4-Bromophenyl)-8-cyano-5,7-dimethyloxazolo[3,2-<i>a</i>]pyridin-1-ylium perchlorate
Dmitry V. Albov; Eugenia I. Turubanova; Victor B. Rybakov; Eugene V. Babaev; Leonid A. Aslanov; Acta Crystallographica Section E 60 (2004) o1303–o1304; doi:10.1107/S1600536804015995

data_2203997
_publ_section_title
;
 2-(4-Bromophenyl)-8-cyano-5,7-dimethyloxazolo[3,2-<i>a</i>]pyridin-1-ylium
 perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1303
_journal_page_last               o1304
_journal_paper_doi               10.1107/S1600536804015995
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H12 Br1 N2 O +, Cl O4 -'
_chemical_formula_moiety         'C16 H12 Br1 N2 O +, Cl O4 -'
_chemical_formula_sum            'C16 H12 Br Cl N2 O5'
_chemical_formula_weight         427.64
_chemical_melting_point          512
_chemical_name_systematic
;
2-4-(Bromophenyl)-8-cyano-5,7-dimethyloxazolo[3,2-a]pyridin-1-ylium
perchlorate
;
_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                90.68(2)
_cell_angle_beta                 102.62(3)
_cell_angle_gamma                98.48(3)
_cell_formula_units_Z            2
_cell_length_a                   7.150(3)
_cell_length_b                   7.800(2)
_cell_length_c                   15.481(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      32
_cell_volume                     832.4(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3288
_diffrn_reflns_theta_full        74.83
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.5105P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                2825
_reflns_number_total             3288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6397.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C16 H12 Br1 Cl1 N2 O5'
_cod_database_code               2203997
_cod_database_fobs_code          2203997