Efficient synthesis of coumarin-based tetra and pentacyclic rings using phospha-palladacycles
Kapdi, Anant R.; Karbelkar, Amruta; Naik, Minal; Pednekar, Suhas; Fischer, Christian; Schulzke, Carola; Tromp, Moniek; RSC Advances 3 (2013) 20905–; doi:10.1039/c3ra43821j

data_7239237
_publ_section_title
;
 Efficient synthesis of coumarin-based tetra and pentacyclic rings using
 phospha-palladacycles
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              20905
_journal_paper_doi               10.1039/c3ra43821j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C16 H10 O3'
_chemical_formula_weight         250.24
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8656(14)
_cell_length_b                   12.618(3)
_cell_length_c                   13.593(3)
_cell_measurement_reflns_used    39933
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      126.9
_cell_measurement_theta_min      8.8
_cell_volume                     1177.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        29.44
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                2465
_reflns_number_total             3246
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra43821j.txt
_cod_data_source_block           mnb65
_cod_original_cell_volume        1177.6(4)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7239237