Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and Allenes. Key Role of the Metal Geometry in Determining the Reaction Outcome.
Casanova, Noelia; Del Rio, Karina P.; García-Fandiño, Rebeca; Mascareñas, José L; Gulías, Moisés; ACS catalysis 6 (2016) 3349–3353; doi:10.1021/acscatal.6b00739

data_4513866
_publ_section_title
;
 Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and
 Allenes. Key Role of the Metal Geometry in Determining the Reaction
 Outcome.
;
_journal_issue                   5
_journal_name_full               'ACS catalysis'
_journal_page_first              3349
_journal_page_last               3353
_journal_paper_doi               10.1021/acscatal.6b00739
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '2(C18 H16 O)'
_chemical_formula_sum            'C36 H32 O2'
_chemical_formula_weight         496.65
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   19.435(3)
_cell_volume                     1291.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      100.0
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0447
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.077
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_refine_diff_density_rms         0.0658
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_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.3254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            cs6b00739_si_003.cif
_cod_data_source_block           nc439_1n
_cod_depositor_comments
;Adding full bibliography for 4513865--4513867.cif.

 Adding full bibliography for 4513865--4513867.cif.
;
_cod_original_cell_volume        1291.4(3)
_cod_database_code               4513866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C13(H13), C12(H12), C10(H10), C17(H17), C16(H16), C9(H9),
 C7(H7), C5(H5), C14(H14)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_olex2_submission_special_instructions 'No special instructions were received'