Structures of 1-(Arylseleninyl)naphthalenes: O, G, and Y Dependences in 8-G-1-[p-YC~6~H~4~Se(O)]C~10~H~6~
Satoko Hayashi; Hideki Wada; Takashi Ueno; Waro Nakanishi; Journal of Organic Chemistry 71 (2006) 5574–5585; doi:10.1021/jo060527f

data_4021818
_publ_section_title
;
 Structures of 1-(Arylseleninyl)naphthalenes: O, G, and Y Dependences
 in 8-G-1-[p-YC~6~H~4~Se(O)]C~10~H~6~
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5574
_journal_page_last               5585
_journal_paper_doi               10.1021/jo060527f
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C16 H10 Cl2 O Se '
_chemical_formula_sum            'C16 H10 Cl2 O Se'
_chemical_formula_weight         368.12
_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'
_audit_creation_date             'Fri Feb 10 14:47:55 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.030(2)
_cell_length_b                   17.143(2)
_cell_length_c                   10.335(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      16.8
_cell_volume                     1404.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.09738
_diffrn_orient_matrix_UB_12      -0.00456
_diffrn_orient_matrix_UB_13      0.07331
_diffrn_orient_matrix_UB_21      -0.00093
_diffrn_orient_matrix_UB_22      -0.05795
_diffrn_orient_matrix_UB_23      -0.01115
_diffrn_orient_matrix_UB_31      0.08025
_diffrn_orient_matrix_UB_32      0.00486
_diffrn_orient_matrix_UB_33      -0.06414
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3562
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        -0.89
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_method
;
'Zachariasen(1967) type 2 Gaussian isotropic'
;
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0513
_reflns_number_observed          1770
_reflns_number_total             3385
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            jo060527fsi20060310_031251.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H10 Cl2 O Se '
_cod_database_code               4021818