Rh(III)-Catalyzed C-H Bond Addition/Amine-Mediated Cyclization of Bis-Michael Acceptors.
Potter, Tyler J.; Ellman, Jonathan A.; Organic letters 18 (2016) 3838–3841; doi:10.1021/acs.orglett.6b01846

data_1543722
_publ_section_title
;
 Rh(III)-Catalyzed C-H Bond Addition/Amine-Mediated Cyclization of
 Bis-Michael Acceptors.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3838
_journal_page_last               3841
_journal_paper_doi               10.1021/acs.orglett.6b01846
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H38 N2 O6 S'
_chemical_formula_sum            'C30 H38 N2 O6 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 104.2910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6105(9)
_cell_length_b                   14.0740(10)
_cell_length_c                   17.2452(12)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.6
_cell_volume                     2966.0(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'Sealed Tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5239
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.3529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4254
_reflns_number_total             5239
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 1543722.cif.'
_cod_database_code               1543722
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              95509
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