1,4-Bis(8-<i>tert</i>-butyl-6-methyl-4<i>H</i>-1,3-benzoxazin-3-yl)benzene
Huerta, Raúl; Toscano, Rubén A.; Castillo, Ivan; Acta Crystallographica Section E 62 (2006) o2938–o2940; doi:10.1107/S1600536806022811

data_2209576
_publ_section_title
;
 1,4-Bis(8-<i>tert</i>-butyl-6-methyl-4<i>H</i>-1,3-benzoxazin-3-yl)benzene
;
_journal_coeditor_code           KJ2015
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2938
_journal_page_last               o2940
_journal_paper_doi               10.1107/S1600536806022811
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H40 N2 O2'
_chemical_formula_moiety         'C32 H40 N2 O2'
_chemical_formula_sum            'C32 H40 N2 O2'
_chemical_formula_weight         484.66
_chemical_melting_point          .424E-305
_chemical_name_systematic
;
1,4-Bis(8-tert-butyl-6-methyl-4H-1,3-benzoxazin-3-yl)benzene
;
_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                 92.098(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2670(10)
_cell_length_b                   15.443(2)
_cell_length_c                   17.913(2)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.28
_cell_volume                     2838.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21975
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0696P)^2^+0.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                3379
_reflns_number_total             5180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209576
_cod_database_fobs_code          2209576