(5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone
Zhang, Xiao-qin; Zhang, Hai-Liang; Dong, Zhu-Yong; Qian, Qiang; Wang, Yu-Guang; Acta Crystallographica Section E 68 (2012) o1916–; doi:10.1107/S1600536812023720

data_2234971
_publ_section_title
;
 (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone
;
_journal_coeditor_code           DS2193
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1916
_journal_paper_doi               10.1107/S1600536812023720
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H22 N4 O4'
_chemical_formula_moiety         'C31 H22 N4 O4'
_chemical_formula_sum            'C31 H22 N4 O4'
_chemical_formula_weight         514.53
_chemical_name_systematic
;
(5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-
yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone
;
_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                94.73(4)
_cell_angle_beta                 92.07(3)
_cell_angle_gamma                92.05(4)
_cell_formula_units_Z            2
_cell_length_a                   10.11(2)
_cell_length_b                   10.87(3)
_cell_length_c                   11.64(3)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.48
_cell_volume                     1273(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9629
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0529
_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^)+(0.1000P)^2^+0.4387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                2743
_reflns_number_total             4699
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2193.cif
_cod_data_source_block           I
_cod_database_code               2234971