Strain-induced regioselectivities in reactions of benzyne possessing a fused four-membered ring.
Hamura, Toshiyuki; Ibusuki, Yousuke; Sato, Kazuhiko; Matsumoto, Takashi; Osamura, Yoshihiro; Suzuki, Keisuke; Organic letters 5 (2003) 3551–3554; doi:10.1021/ol034877p

data_1507346
_publ_section_title
;
 Strain-induced regioselectivities in reactions of benzyne possessing a
 fused four-membered ring.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3551
_journal_page_last               3554
_journal_paper_doi               10.1021/ol034877p
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C12 H10 O3 '
_chemical_formula_sum            'C12 H10 O3'
_chemical_formula_weight         202.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.009(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.641(1)
_cell_length_b                   5.8808(6)
_cell_length_c                   14.023(2)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      67.1
_cell_measurement_theta_min      5.9
_cell_volume                     973.16(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.5121
_diffrn_measured_fraction_theta_max 0.5121
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12772
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.51
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1509
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.0582
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1291
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_original_cell_volume        973.2(2)
_cod_original_formula_sum        'C12 H10 O3 '
_cod_database_code               1507346