5-(Biphenyl-4-yl)-3-(3-methoxybenzylidene)furan-2(3<i>H</i>)-one
Jasinski, Jerry P.; Golen, James A.; Dayananda, A. S.; Yathirajan, H. S.; Mishra, Ravinesh; Acta Crystallographica Section E 67 (2011) o2294–o2295; doi:10.1107/S1600536811031588

data_2231452
_publ_section_title
;
 5-(Biphenyl-4-yl)-3-(3-methoxybenzylidene)furan-2(3<i>H</i>)-one
;
_journal_coeditor_code           CI5197
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2294
_journal_page_last               o2295
_journal_paper_doi               10.1107/S1600536811031588
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H18 O3'
_chemical_formula_moiety         'C24 H18 O3'
_chemical_formula_sum            'C24 H18 O3'
_chemical_formula_weight         354.38
_chemical_name_systematic
;
5-(Biphenyl-4-yl)-3-(3-methoxybenzylidene)furan-2(3<i>H</i>)-one
;
_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                 107.735(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8766(8)
_cell_length_b                   6.9914(3)
_cell_length_c                   13.2603(6)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      3.13
_cell_volume                     1755.15(14)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19756
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0722P)^2^+0.299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                3310
_reflns_number_total             4534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5197.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.15(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231452
_cod_database_fobs_code          2231452