3-(6-Methyl-2-pyridylamino)isobenzofuran-1(3<i>H</i>)-one
Odabaşoǧlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o4348–o4348; doi:10.1107/S1600536807049677

data_2215995
_publ_section_title
;
 3-(6-Methyl-2-pyridylamino)isobenzofuran-1(3<i>H</i>)-one
;
_journal_coeditor_code           HK2338
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4348
_journal_page_last               o4348
_journal_paper_doi               10.1107/S1600536807049677
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H12 N2 O2'
_chemical_formula_moiety         'C14 H12 N2 O2'
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_chemical_name_systematic
;
3-(6-Methyl-2-pyridylamino)isobenzofuran-1(3H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   10.8253(8)
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_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
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_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      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9700
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1265
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2338.cif
_cod_data_source_block           I
_cod_original_cell_volume        2471.0(3)
_cod_database_code               2215995
_cod_database_fobs_code          2215995