Copper-catalyzed multicomponent reaction: facile access to novel phosphorus amidines.
Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang; Organic letters 10 (2008) 1267–1269; doi:10.1021/ol800160q

data_1504592
_publ_section_title
;
 Copper-catalyzed multicomponent reaction: facile access to novel
 phosphorus amidines.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1267
_journal_page_last               1269
_journal_paper_doi               10.1021/ol800160q
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C42 H37 Br N3 O4 P S2 '
_chemical_formula_sum            'C42 H37 Br N3 O4 P S2'
_chemical_formula_weight         822.77
_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'
_cell_angle_alpha                85.2609(10)
_cell_angle_beta                 85.6942(13)
_cell_angle_gamma                87.5166(13)
_cell_formula_units_Z            2
_cell_length_a                   9.9073(5)
_cell_length_b                   11.6315(4)
_cell_length_c                   17.0006(7)
_cell_measurement_reflns_used    11401
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1945.53(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19336
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       134(14)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8811
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4084
_reflns_number_total             8811
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol800160q-file004.cif
_cod_data_source_block           '_csl-0709-66'
_cod_original_formula_sum        'C42 H37 Br N3 O4 P S2 '
_cod_database_code               1504592