Specific Structural Features and Photochemical Properties of Three Benzo-Annulated 2,2-Diphenyl[2<i>H</i>]chromenes
Aldoshin, S.; Chuev, I.; Utenyshev, A.; Filipenko, O.; Pozzo, J. L.; Lokshin, V.; Guglielmetti, R.; Acta Crystallographica Section C 52 (1996) 1834–1838; doi:10.1107/S0108270195016209

data_2005165
_publ_section_title
;
 Specific Structural Features and Photochemical Properties of Three
 Benzo-Annulated 2,2-Diphenyl[2<i>H</i>]chromenes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1834
_journal_page_last               1838
_journal_paper_doi               10.1107/S0108270195016209
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C31 H22 O'
_chemical_formula_structural     'C31 H22 O'
_chemical_formula_sum            'C31 H22 O'
_chemical_formula_weight         410.51
_chemical_name_common            Chromen
_chemical_name_systematic
;
 1,3,3-triphenyl-[3H]-naphto[2,1-b]pyrane
;
_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                 106.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.554(8)
_cell_length_b                   10.631(7)
_cell_length_c                   17.393(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2230(2)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  ' on IBM PC AT 486'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM-4 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3367
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.160
_refine_ls_goodness_of_fit_obs   1.701
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_restrained_S_obs      1.701
_refine_ls_R_factor_all          0.226
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         -1.432
_refine_ls_shift/esd_mean        0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.226
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1121
_reflns_number_total             3241
_reflns_observed_criterion       refl_obs_if_I_>_2.0_sigma(I)
_cod_data_source_file            pa1201.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2230.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005165