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_7239236
_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            'C18 H14 O5'
_chemical_formula_weight         310.29
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4706(19)
_cell_length_b                   26.200(5)
_cell_length_c                   11.299(2)
_cell_measurement_reflns_used    30990
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      58.7
_cell_measurement_theta_min      3.1
_cell_volume                     2790.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29840
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3794
_reflns_number_total             7494
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra43821j.txt
_cod_data_source_block           mnb69
_cod_original_cell_volume        2790.0(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7239236