Bifunctional phosphine-catalyzed cross-Rauhut-Currier/Michael/aldol condensation triple domino reaction: synthesis of functionalized cyclohexenes.
Xie, Peizhong; Huang, You; Lai, Wenqing; Meng, Xiangtai; Chen, Ruyu; Organic & biomolecular chemistry 9 (2011) 6707–6714; doi:10.1039/c1ob05693j

data_7151986
_publ_section_title
;
 Bifunctional phosphine-catalyzed cross-Rauhut-Currier/Michael/aldol
 condensation triple domino reaction: synthesis of functionalized
 cyclohexenes.
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6707
_journal_page_last               6714
_journal_paper_doi               10.1039/c1ob05693j
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C18 H15 Cl2 N O3'
_chemical_formula_weight         364.21
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.823(2)
_cell_length_b                   11.349(2)
_cell_length_c                   15.262(3)
_cell_measurement_temperature    113(2)
_cell_volume                     1687.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16620
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.3571
_exptl_absorpt_correction_T_min  0.3130
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0098(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1022P)^2^+1.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                3119
_reflns_number_total             3187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05693j.txt
_cod_data_source_block           shelxlb
_cod_original_cell_volume        1687.0(6)
_cod_database_code               7151986