Intramolecular Anionic Diels-Alder Reactions of 1-Aryl-4-oxahepta-1,6-diyne Systems in DMSO
Takayuki Kudoh; Tomoko Mori; Mitsuhito Shirahama; Masashi Yamada; Teruhiko Ishikawa; Seiki Saito; Hisayoshi Kobayashi; Journal of the American Chemical Society 129 (2007) 4939–4947; doi:10.1021/ja066485u

data_4109317
_publ_contact_author_address     'Okayama Univ., Tsushima, Okayama, Jap.'
_publ_contact_author_email       seisaito@biotech.okayama-u.ac.jp
_publ_contact_author_fax         '+81 86-251-8209'
_publ_contact_author_name        'Prof Seiki Saito'
_publ_contact_author_phone       '+81 86-251-8209'
_publ_section_title
;
 Intramolecular Anionic Diels-Alder Reactions of
 1-Aryl-4-oxahepta-1,6-diyne Systems in DMSO
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4939
_journal_page_last               4947
_journal_paper_doi               10.1021/ja066485u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C16 H12 O '
_chemical_formula_sum            'C16 H12 O'
_chemical_formula_weight         220.27
_chemical_melting_point          375
_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             2004-09-13
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                69.63(4)
_cell_angle_beta                 66.86(7)
_cell_angle_gamma                84.08(5)
_cell_formula_units_Z            4
_cell_length_a                   9.429(8)
_cell_length_b                   11.85(1)
_cell_length_c                   11.96(2)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      4.3
_cell_volume                     1151(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    directMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9090
_diffrn_measured_fraction_theta_max 0.9090
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23256
_diffrn_reflns_theta_full        68.04
_diffrn_reflns_theta_max         68.04
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             464.00
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.358
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     331
_refine_ls_number_reflns         1474
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                1474
_reflns_number_total             3828
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja066485usi20060907_105224.cif
_cod_data_source_block           '_Phenanthrene_____________'
_cod_original_formula_sum        'C16 H12 O '
_cod_database_code               4109317