One-Pot Synthesis of Pyranocoumarins via Microwave-Assisted Pseudo Multicomponent Reactions and Their Molecular Switching Properties.
Li, Kuan-Ting; Lin, Yong-Bo; Yang, Ding-Yah; Organic letters 14 (2012) 1190–1193; doi:10.1021/ol203229z

data_1507144
_publ_section_title
;
 One-Pot Synthesis of Pyranocoumarins via Microwave-Assisted Pseudo
 Multicomponent Reactions and Their Molecular Switching Properties.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1190
_journal_page_last               1193
_journal_paper_doi               10.1021/ol203229z
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C32 H19 N O7'
_chemical_formula_sum            'C32 H19 N O7'
_chemical_formula_weight         529.48
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.301(2)
_cell_angle_beta                 91.149(2)
_cell_angle_gamma                114.384(2)
_cell_formula_units_Z            4
_cell_length_a                   14.0644(12)
_cell_length_b                   15.0979(12)
_cell_length_c                   15.2279(12)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.665
_cell_measurement_theta_min      2.389
_cell_volume                     2753.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15787
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.875019
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' '
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                4731
_reflns_number_total             10715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol203229z_si_003.cif
_cod_data_source_block           kt110m
_cod_database_code               1507144