Platinum-catalyzed asymmetric ring-opening reactions of oxabenzonorbornadienes with phenols.
Meng, Ling; Yang, Wen; Pan, Xuejing; Tao, Meng; Cheng, Guo; Wang, Sanyong; Zeng, Heping; Long, Yuhua; Yang, Dingqiao; The Journal of organic chemistry 80 (2015) 2503–2512; doi:10.1021/acs.joc.5b00065

data_4036120
_publ_section_title
;
 Platinum-catalyzed asymmetric ring-opening reactions of
 oxabenzonorbornadienes with phenols.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2503
_journal_page_last               2512
_journal_paper_doi               10.1021/acs.joc.5b00065
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C17 H16 O2'
_chemical_formula_weight         252.3
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.046(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.449(5)
_cell_length_b                   4.911(2)
_cell_length_c                   12.034(5)
_cell_measurement_temperature    296(2)
_cell_volume                     674.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3901
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1399
_reflns_number_total             2744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b00065_si_002.cif
_cod_data_source_block           ll
_cod_depositor_comments
;

2020-10-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        674.1(5)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C1.70 H1.60 O0.20'
_cod_original_formula_units_Z    20
_cod_original_formula_weight     25.23
_cod_database_code               4036120