Allenylphosphine oxides as simple scaffolds for phosphinoylindoles and phosphinoylisocoumarins.
Gangadhararao, G.; Kotikalapudi, Ramesh; Nagarjuna Reddy, M.; Swamy, K. C. Kumara; Beilstein journal of organic chemistry 10 (2014) 996–1005; doi:10.3762/bjoc.10.99

data_4029423
_publ_section_title
;
 Allenylphosphine oxides as simple scaffolds for phosphinoylindoles and
 phosphinoylisocoumarins.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              996
_journal_page_last               1005
_journal_paper_doi               10.3762/bjoc.10.99
_journal_volume                  10
_journal_year                    2014
_chemical_formula_sum            'C22 H17 O3 P'
_chemical_formula_weight         360.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.229(14)
_cell_angle_beta                 76.556(16)
_cell_angle_gamma                66.323(18)
_cell_formula_units_Z            2
_cell_length_a                   9.7440(19)
_cell_length_b                   9.9918(17)
_cell_length_c                   10.2864(18)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9481
_cell_measurement_theta_min      2.8946
_cell_volume                     892.0(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6130
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2565
_reflns_number_total             3647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-10-99-S2.cif
_cod_data_source_block           compound-20
_cod_depositor_comments
'Adding full bibliography for 4029421--4029424.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029423