Blue-Emitting Arylalkynyl Naphthalene Derivatives via a Hexadehydro-Diels-Alder Cascade Reaction.
Xu, Feng; Hershey, Kyle W.; Holmes, Russell J.; Hoye, Thomas R.; Journal of the American Chemical Society 138 (2016) 12739–12742; doi:10.1021/jacs.6b07647

data_4130867
_publ_section_title
;
 Blue-Emitting Arylalkynyl Naphthalene Derivatives via a
 Hexadehydro-Diels-Alder Cascade Reaction.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12739
_journal_page_last               12742
_journal_paper_doi               10.1021/jacs.6b07647
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C57 H44 O6'
_chemical_formula_sum            'C57 H44 O6'
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_chemical_name_systematic        15269a
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.2238(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6760(7)
_cell_length_b                   19.0674(6)
_cell_length_c                   19.8863(6)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      3.49
_cell_volume                     8702.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Venture PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.788
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'ImuS microfocus'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       Polyhedron
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_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
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_exptl_transmission_factor_min   0.6955
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+4.4826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             8899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07647_si_002.cif
_cod_data_source_block           15269a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130867
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2014/6
_shelx_res_checksum              85405
_shelx_hkl_checksum              10581