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_4021816
_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 H11 Cl O Se '
_chemical_formula_sum            'C16 H11 Cl O Se'
_chemical_formula_weight         413.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Dec  8 20:40:38 2005'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.35(1)
_cell_angle_beta                 97.32(1)
_cell_angle_gamma                84.94(1)
_cell_formula_units_Z            2
_cell_length_a                   9.167(1)
_cell_length_b                   10.057(2)
_cell_length_c                   7.759(1)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     679.8(2)
_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
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      292.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.07675
_diffrn_orient_matrix_UB_12      0.06151
_diffrn_orient_matrix_UB_13      -0.04764
_diffrn_orient_matrix_UB_21      -0.06775
_diffrn_orient_matrix_UB_22      -0.07817
_diffrn_orient_matrix_UB_23      -0.04131
_diffrn_orient_matrix_UB_31      -0.04066
_diffrn_orient_matrix_UB_32      0.02960
_diffrn_orient_matrix_UB_33      0.11947
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3308
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0300
_refine_ls_shift/esd_max         0.0004
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_reflns_number_observed          2484
_reflns_number_total             3115
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            jo060527fsi20060310_031129.cif
_cod_original_formula_sum        'C16 H11 Cl O Se '
_cod_database_code               4021816