Diversity-oriented synthesis of chromone inden-1-one-fused cyclopentadienylides and <i>C</i>-acylated chromone adducts <i>via</i> allylic phosphorus ylides.
Gurram, Durga Prasad; Marri, Gangababu; Jothimani, Naveen; Chen, Yi-Ru; Lin, Wenwei; Chemical communications (Cambridge, England) 60 (2024) 9817–9820; doi:10.1039/d4cc03210a

data_7133832
_publ_section_title
;
 Diversity-oriented synthesis of chromone inden-1-one-fused
 cyclopentadienylides and <i>C</i>-acylated chromone adducts <i>via</i>
 allylic phosphorus ylides.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9817
_journal_page_last               9820
_journal_paper_doi               10.1039/d4cc03210a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C31 H36 O4 P'
_chemical_formula_sum            'C31 H36 O4 P'
_chemical_formula_weight         503.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.356(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6734(4)
_cell_length_b                   14.6130(6)
_cell_length_c                   19.9002(9)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.135
_cell_measurement_theta_min      2.51
_cell_volume                     2758.0(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31956
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1254P)^2^+2.5979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                3477
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc03210a3.cif
_cod_data_source_block           d24145
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133832