The regioselective synthesis of 2-phosphinoylindoles via Rh(iii)-catalyzed C–H activation
Wang, Huanan; Li, Shuaiqi; Wang, Baiquan; Li, Bin; Organic Chemistry Frontiers 5 (2018) 88–; doi:10.1039/C7QO00746A

data_1553892
_publ_section_title
;
 The regioselective synthesis of 2-phosphinoylindoles via
 Rh(iii)-catalyzed C--H activation
;
_journal_issue                   1
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              88
_journal_paper_doi               10.1039/C7QO00746A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C28 H24 N O2 P'
_chemical_formula_sum            'C28 H24 N O2 P'
_chemical_formula_weight         437.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-13
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
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_audit_update_record
;
2017-07-20 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.972(4)
_cell_angle_gamma                90
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_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     4504.7(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      213.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22409
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               1553892
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
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_olex2_submission_special_instructions 'No special instructions were received'