<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1-(2-Benzoxazolyl)-2-biphenyl-4-phenyl-3-pyridinylcyclobutane
Zhuang, Jun-Peng; Zheng, Yan; Zhang, Wen-Qin; Acta Crystallographica Section E 58 (2002) o720–o722; doi:10.1107/S1600536802009418

data_2201538
_publ_section_title
<i>r</i>-1,<i>c</i>-2,<i>t</i>-3,<i>t</i>-4-1-(2-Benzoxazolyl)-2-biphenyl-4-phenyl-3-pyridinylcyclobutane
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o720
_journal_page_last               o722
_journal_paper_doi               10.1107/S1600536802009418
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C34 H26 N2 O'
_chemical_formula_moiety         'C34 H26 N2 O'
_chemical_formula_sum            'C34 H26 N2 O'
_chemical_formula_weight         478.57
_chemical_name_systematic
;
r-1,c-2,t-3,t-4-1-(2-benzoxazolyl)-2-biphenyl-4-phenyl-3-
pyridinylcyclobutane
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.273(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.661(5)
_cell_length_b                   19.247(7)
_cell_length_c                   11.010(4)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.34
_cell_volume                     2562.0(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10446
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.164
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0465
_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^)+(0.038P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1891
_reflns_number_total             4517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6119.cif
_cod_data_source_block           I
_cod_original_cell_volume        2561.8(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201538
_cod_database_fobs_code          2201538