(<i>Z</i>)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydroisobenzofuran
Thalji, Reema K.; Ramos, Bethzaida; Garcia, J. Gabriel; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 109–111; doi:10.1107/S0108270197012304

data_2006957
_publ_section_title
;
 (<i>Z</i>)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydroisobenzofuran
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               111
_journal_paper_doi               10.1107/S0108270197012304
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C23 H16 O'
_chemical_formula_weight         308.4
_chemical_name_systematic
;
(Z)-3-Benzylidene-1-ethynyl-1-phenyl-1,3-dihydro-
isobenzofuran
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.852(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1300(10)
_cell_length_b                   31.398(2)
_cell_length_c                   10.7388(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     3415.2(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    direct_methods_MULTAN80_(Main_et_al.,_1980)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7589
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.06
_refine_ls_extinction_coef       7.1E-7(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.512
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     562
_refine_ls_number_reflns         4394
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          4394
_reflns_number_total             7057
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            sk1131.cif
_cod_data_source_block           gabriel151
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3415.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H16 O1'
_cod_database_code               2006957