Heterocycles from Phosphonium-Iodonium Ylides. Photochemical Synthesis of λ5-Phosphinolines
Elena D. Matveeva; Tatyana A. Podrugina; Anna S. Pavlova; Andrey V. Mironov; Anatoliy A. Borisenko; Rolf Gleiter; Nikolay S. Zefirov; Journal of Organic Chemistry 74 (2009) 9428–9432; doi:10.1021/jo901984q

data_4025100
_publ_section_title
;
Heterocycles from Phosphonium-Iodonium Ylides. Photochemical Synthesis of
\l5-Phosphinolines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9428
_journal_page_last               9432
_journal_paper_doi               10.1021/jo901984q
_journal_volume                  74
_journal_year                    2009
_chemical_formula_structural     'C34 H31 O1 P1 0.16667( C6 H12 )'
_chemical_formula_sum            'C35 H33 O P'
_chemical_formula_weight         500.6
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'Jana2000 Version : 08/11/2007'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.312(6)
_cell_length_b                   37.312(6)
_cell_length_c                   10.224(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      12.94
_cell_volume                     12327(5)
_computing_data_reduction
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \q/1.33\q
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            10578
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         2.259
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.2135
_exptl_crystal_F_000             4788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.14
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_number_parameters     456
_refine_ls_number_reflns         2236
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0074
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.001024F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                2236
_reflns_number_total             5378
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jo901984q_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C35 H33 O1 P1'
_cod_database_code               4025100