7-Methyl-3,<i>N</i>-bis(trifluoroacetyl)oxazolo[3,2-<i>a</i>]pyridinium-2-imidate
Victor B. Rybakov; Alexander A. Bush; Sergei I. Troyanov; Eugene V. Babaev; Erhard Kemnitz; Acta Crystallographica Section E 63 (2007) o3619–o3619; doi:10.1107/S1600536807035611

data_2214609
_publ_section_title
7-Methyl-3,<i>N</i>-bis(trifluoroacetyl)oxazolo[3,2-<i>a</i>]pyridinium-2-imidate
_journal_coeditor_code           CV2281
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3619
_journal_page_last               o3619
_journal_paper_doi               10.1107/S1600536807035611
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H6 F6 N2 O3'
_chemical_formula_moiety         'C12 H6 F6 N2 O3'
_chemical_formula_sum            'C12 H6 F6 N2 O3'
_chemical_formula_weight         340.19
_chemical_melting_point          509
_chemical_name_systematic
;
 3,<i>N</i>-Bis(trifluoroacetyl)-7-methyloxazolo[3,2-a]pyridinium-2-imidate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.100(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7996(5)
_cell_length_b                   20.838(2)
_cell_length_c                   10.4259(8)
_cell_measurement_reflns_used    429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      3.00
_cell_volume                     1259.76(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3851
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3247
_reflns_number_total             3776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2281.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214609
_cod_database_fobs_code          2214609